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Methyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate
SpectraBase Compound ID 6gB1kQBVbJk
InChI InChI=1S/C8H8N2O2S2/c1-12-7(11)6-5(10)4(3-9)8(13-2)14-6/h10H2,1-2H3
InChIKey VBXBCNWDAJLZOC-UHFFFAOYSA-N
Mol Weight 228.28 g/mol
Molecular Formula C8H8N2O2S2
Exact Mass 228.00272 g/mol

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

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SpectraBase Spectrum ID LL0a7edHnDe
Name Methyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate
Source of Sample Alfa Aesar, Thermo Fisher Scientific
Catalog Number H26233
Lot Number 10153141
Accessory DuraSample IR #145404C7
Acquisition Mode double sided, forward-backward
Actual Signal Gain 8
Actual Signal Gain 2nd Channel 1
Additional Data Treatment 1
Analog Signal 1 0.27048
Analog Signal 2 0
Aperture Setting 6 mm
Apodization Function Norton-Beer, medium
Background Measurement Channel Sample Compartment
Background Peak Amplitude 2nd Channel 1
Background Peak Location 2nd Channel 1
Background Rotations 32
Background Scans 32
Background Scans or Time Scans
Backward Peak Amplitude -1910
Backward Peak Location 7370
Beam Splitter Setting KBr
CAS Registry Number 129332-45-2
Container ID C-009917
Copyright Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Point Format 1
Delay Before Measurement 1 s
Detector Setting RT-DLaTGS [Internal]
End Frequency Limit for File 340
External Synchronization Off
Focal Length 100
Formula C8H8N2O2S2
Frequency of First Point 3998.34 cm⁻¹
Frequency of Last Point 339.463 cm⁻¹
High Folding Limit 15800.5
High Frequency Limit 8000 cm⁻¹
High Pass Filter 0
InChI InChI=1S/C8H8N2O2S2/c1-12-7(11)6-5(10)4(3-9)8(13-2)14-6/h10H2,1-2H3
InChIKey VBXBCNWDAJLZOC-UHFFFAOYSA-N
Instrument Name Bruker Tensor 27 FT-IR
Laser Wavenumber 15800.5 cm⁻¹
Low Folding Limit 0
Low Frequency Limit 0
Low Pass Filter 10
Measurement Channel Sample Compartment
Molecular Weight 228.284 g/mol
Non Linearity Correction 0
Number of Points 3795
Number of Sample Scans 32
Optical Filter Setting Open
Peak Amplitude -2006
Peak Amplitude 2nd Channel 1
Peak Location 7366
Peak Location 2nd Channel 1
Phase Correction Mode Mertz
Phase Resolution 8
Physical State Solid
Preamplifier Gain 3
Preamplifier Gain Background 0
Purity 97%
Relative Humidity Interferometer 20 %
Resolution 4
SKU H26233-1G
SMILES Nc1c(sc(c1C#N)SC)C(OC)=O
Sample Comments Sample ground at metal edge of ATR
Sample Rotations 32
Sample Scans or Time Scans
Sample Spacing Divisor 1
Sample Spacing Multiplicator 1
Scan Time 27.296 s
Scanner Temperature 28.6 °C
Scanner Velocity 10 kHz
Signal Gain, Background automatic
Signal Gain, Sample automatic
Source of Spectrum Bio-Rad Laboratories, Inc.
Start Frequency Limit for File 4000 cm⁻¹
Synonyms 3-Amino-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid methyl ester
Technique ATR-Neat
Zero Filling Factor 4