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3C-P isothiocyanate

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

3C-P isothiocyanate
SpectraBase Compound ID 9Ie4cURR26L
InChI InChI=1S/C15H21NO3S/c1-5-6-19-15-13(17-3)8-12(9-14(15)18-4)7-11(2)16-10-20/h8-9,11H,5-7H2,1-4H3
InChIKey WFITXSCIWJLHJI-UHFFFAOYSA-N
Mol Weight 295.4 g/mol
Molecular Formula C15H21NO3S
Exact Mass 295.124215 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GD11nsENiqg
Name 3C-p Isothiocyanate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 295.124214711 u
Formula C15H21NO3S
InChI InChI=1S/C15H21NO3S/c1-5-6-19-15-13(17-3)8-12(9-14(15)18-4)7-11(2)16-10-20/h8-9,11H,5-7H2,1-4H3
InChIKey WFITXSCIWJLHJI-UHFFFAOYSA-N
Molecular Weight 295.397 g/mol
SMILES C1(=C(C=C(C=C1OC)CC(N=C=S)C)OC)OCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.82492