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3C-dfe Isothiocyanate

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

3C-dfe Isothiocyanate
SpectraBase Compound ID 31B7zPUGa34
InChI InChI=1S/C14H17F2NO3S/c1-9(17-8-21)4-10-5-11(18-2)14(12(6-10)19-3)20-7-13(15)16/h5-6,9,13H,4,7H2,1-3H3
InChIKey HDDPFFFSDYGOOU-UHFFFAOYSA-N
Mol Weight 317.35 g/mol
Molecular Formula C14H17F2NO3S
Exact Mass 317.089721 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8hCr1QBY2Pc
Name 3C-dfe Isothiocyanate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 317.089720908 u
Formula C14H17F2NO3S
InChI InChI=1S/C14H17F2NO3S/c1-9(17-8-21)4-10-5-11(18-2)14(12(6-10)19-3)20-7-13(15)16/h5-6,9,13H,4,7H2,1-3H3
InChIKey HDDPFFFSDYGOOU-UHFFFAOYSA-N
Molecular Weight 317.351 g/mol
SMILES C1(=C(C=C(C=C1OC)CC(N=C=S)C)OC)OCC(F)F
Spectrum/Structure Validation Score (Vapor Phase IR) 0.943909