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o-{[alpha-(NITROMETHYL)BENZYL]THIO}ANILINE

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 Raman

o-{[alpha-(NITROMETHYL)BENZYL]THIO}ANILINE
SpectraBase Compound ID 6CXdNcsHEdD
InChI InChI=1S/C14H14N2O2S/c15-12-8-4-5-9-13(12)19-14(10-16(17)18)11-6-2-1-3-7-11/h1-9,14H,10,15H2
InChIKey DWNNEKXCXZHDQF-UHFFFAOYSA-N
Mol Weight 274.34 g/mol
Molecular Formula C14H14N2O2S
Exact Mass 274.077599 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID Fr4rumdlQw8
Name o-[[alpha-(Nitromethyl)benzyl]thio]aniline
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 274.077598871 u
Formula C14H14N2O2S
InChI InChI=1S/C14H14N2O2S/c15-12-8-4-5-9-13(12)19-14(10-16(17)18)11-6-2-1-3-7-11/h1-9,14H,10,15H2
InChIKey DWNNEKXCXZHDQF-UHFFFAOYSA-N
Molecular Weight 274.338 g/mol
SMILES N(=O)(=O)CC(SC1=CC=CC=C1N)C=1C=CC=CC1
Spectrum/Structure Validation Score (Raman) 0.949