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Hexanenitrile, 5-methyl-2-(3-methylbutyl)-2-(phenylthio)-

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

Hexanenitrile, 5-methyl-2-(3-methylbutyl)-2-(phenylthio)-
SpectraBase Compound ID KtZUWHZVq5F
InChI InChI=1S/C18H27NS/c1-15(2)10-12-18(14-19,13-11-16(3)4)20-17-8-6-5-7-9-17/h5-9,15-16H,10-13H2,1-4H3
InChIKey GXXRFRRRNOBADW-UHFFFAOYSA-N
Mol Weight 289.48 g/mol
Molecular Formula C18H27NS
Exact Mass 289.186421 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Gn6ZWqKp2Yz
Name Hexanenitrile, 5-methyl-2-(3-methylbutyl)-2-(phenylthio)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 289.186421047 u
Formula C18H27NS
InChI InChI=1S/C18H27NS/c1-15(2)10-12-18(14-19,13-11-16(3)4)20-17-8-6-5-7-9-17/h5-9,15-16H,10-13H2,1-4H3
InChIKey GXXRFRRRNOBADW-UHFFFAOYSA-N
SMILES C(#N)C(SC1=CC=CC=C1)(CCC(C)C)CCC(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.844931