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5,7-Dimethyl-4-oxo-5-(phenylthio)octanonitrile

View entire compound with spectra: 1 MS (GC)

5,7-Dimethyl-4-oxo-5-(phenylthio)octanonitrile
SpectraBase Compound ID o5Gigtggkd
InChI InChI=1S/C16H21NOS/c1-13(2)12-16(3,15(18)10-7-11-17)19-14-8-5-4-6-9-14/h4-6,8-9,13H,7,10,12H2,1-3H3
InChIKey BDLYKHLMEPLPBP-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 melnVbflAv
Name 5,7-Dimethyl-4-oxo-5-(phenylthio)octanonitrile
Alternate Name(s) 5,7-Dimethyl-4-oxo-5-(phenylsulfanyl)octanenitrile
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Formula C16H21NOS
InChI InChI=1S/C16H21NOS/c1-13(2)12-16(3,15(18)10-7-11-17)19-14-8-5-4-6-9-14/h4-6,8-9,13H,7,10,12H2,1-3H3
InChIKey BDLYKHLMEPLPBP-UHFFFAOYSA-N
Molecular Weight 275.410 g/mol
SMILES C(Sc1ccccc1)(C(=O)CCC#N)(CC(C)C)C
SPLASH splash10-000f-0900000000-1bb548d8914fae352a36
Source of Spectrum KC-1993-1654-61
Wiley ID 778291