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3C-fe Isothiocyanate

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

3C-fe Isothiocyanate
SpectraBase Compound ID 7zdeglF8Jyr
InChI InChI=1S/C14H18FNO3S/c1-10(16-9-20)6-11-7-12(17-2)14(19-5-4-15)13(8-11)18-3/h7-8,10H,4-6H2,1-3H3
InChIKey OPNHYGXLULYWMN-UHFFFAOYSA-N
Mol Weight 299.36 g/mol
Molecular Formula C14H18FNO3S
Exact Mass 299.099143 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2fVkyQVXGC
Name 3C-fe Isothiocyanate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 299.099142778 u
Formula C14H18FNO3S
InChI InChI=1S/C14H18FNO3S/c1-10(16-9-20)6-11-7-12(17-2)14(19-5-4-15)13(8-11)18-3/h7-8,10H,4-6H2,1-3H3
InChIKey OPNHYGXLULYWMN-UHFFFAOYSA-N
Molecular Weight 299.360 g/mol
SMILES C1(=C(C=C(C=C1OC)CC(N=C=S)C)OC)OCCF
Spectrum/Structure Validation Score (Vapor Phase IR) 0.967733