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2-(3,5-Dimethylphenyl)-2-(phenylsulfonyl)ethanenitrile

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

2-(3,5-Dimethylphenyl)-2-(phenylsulfonyl)ethanenitrile
SpectraBase Compound ID 64vyH9hniga
InChI InChI=1S/C16H15NO2S/c1-12-8-13(2)10-14(9-12)16(11-17)20(18,19)15-6-4-3-5-7-15/h3-10,16H,1-2H3
InChIKey PMPWZAUNHUSOHQ-UHFFFAOYSA-N
Mol Weight 285.36 g/mol
Molecular Formula C16H15NO2S
Exact Mass 285.08235 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4cMRIQBks3r
Name 2-(3,5-Dimethylphenyl)-2-(phenylsulfonyl)ethanenitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 285.082349899 u
Formula C16H15NO2S
InChI InChI=1S/C16H15NO2S/c1-12-8-13(2)10-14(9-12)16(11-17)20(18,19)15-6-4-3-5-7-15/h3-10,16H,1-2H3
InChIKey PMPWZAUNHUSOHQ-UHFFFAOYSA-N
SMILES C(S(=O)(=O)C=1C=CC=CC1)(C=1C=C(C)C=C(C1)C)C#N
Spectrum/Structure Validation Score (Vapor Phase IR) 0.910727