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4-cyanobenzenecarbothioic acid S-octyl ester

View entire compound with spectra: 1 MS (GC)

4-cyanobenzenecarbothioic acid S-octyl ester
SpectraBase Compound ID HA6dRRKsiG1
InChI InChI=1S/C16H21NOS/c1-2-3-4-5-6-7-12-19-16(18)15-10-8-14(13-17)9-11-15/h8-11H,2-7,12H2,1H3
InChIKey DDPNNFAKIXYNHA-UHFFFAOYSA-N
Mol Weight 275.41 g/mol
Molecular Formula C16H21NOS
Exact Mass 275.134385 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1GYs19A0vLa
Name 4-cyanobenzenecarbothioic acid S-octyl ester
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H21NOS
InChI InChI=1S/C16H21NOS/c1-2-3-4-5-6-7-12-19-16(18)15-10-8-14(13-17)9-11-15/h8-11H,2-7,12H2,1H3
InChIKey DDPNNFAKIXYNHA-UHFFFAOYSA-N
Molecular Weight 275.410 g/mol
SMILES C(c1ccc(C#N)cc1)(=O)SCCCCCCCC
SPLASH splash10-001i-0900000000-fd952557c58bd58bba5b
Source of Spectrum F-70-3146-10
Synonyms 4-cyanothiobenzoic acid S-octyl ester S-octyl 4-cyanobenzenecarbothioate
Wiley ID 1596680