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isothiocyanic acid, octadecyl ester

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

isothiocyanic acid, octadecyl ester
SpectraBase Compound ID 2U7Dta4oGI3
InChI InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
InChIKey VJIRSSFEIRFISD-UHFFFAOYSA-N
Mol Weight 311.6 g/mol
Molecular Formula C19H37NS
Exact Mass 311.264671 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HbtxUPHU4qL
Name Octadecane, 1-isothiocyanato-
Alternate Name(s) 1-Isothiocyanatooctadecane Octadecyl isothiocyanate EINECS 220-722-1
CAS Registry Number 2877-26-1
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C19H37NS
InChI InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
InChIKey VJIRSSFEIRFISD-UHFFFAOYSA-N
Molecular Weight 311.572 g/mol
SMILES C(N=C=S)CCCCCCCCCCCCCCCCC
SPLASH splash10-00kf-8900000000-f412132dabfaf4dc8b01
Source of Spectrum W6-28916-0-0
Wiley ID 111758