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3-Methylxanthine

View entire compound with spectra: 3 NMR, 2 FTIR, 2 Raman, and 5 MS (GC)

3-Methylxanthine
SpectraBase Compound ID 2ptUwWgHUKT
InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-N
Mol Weight 166.14 g/mol
Molecular Formula C6H6N4O2
Exact Mass 166.049075 g/mol

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

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SpectraBase Spectrum ID 55idG2TNNnH
Name 3-Methylxanthine
Source of Sample Sigma-Aldrich Inc.
Catalog Number 22,252-6
Lot Number 2028AH
Accessory DurasamplIR II
CAS Registry Number 1076-22-8
Copyright Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C6H6N4O2
InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-N
Instrument Name Bio-Rad FTS
Source of Spectrum Forensic Spectral Research
Technique ATR-Neat (DuraSamplIR II)