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2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl isothiocyanate

View entire compound with spectra: 1 NMR, and 1 FTIR

2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl isothiocyanate
SpectraBase Compound ID 6CmP2oV7r3X
InChI InChI=1S/C12H11N3OS/c1-9-11(13-8-17)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKey GJYUDKCCGFCEBA-UHFFFAOYSA-N
Mol Weight 245.3 g/mol
Molecular Formula C12H11N3OS
Exact Mass 245.062283 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 97Ux3PGCFUf
Name 2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl isothiocyanate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 245.062283159 u
Formula C12H11N3OS
InChI InChI=1S/C12H11N3OS/c1-9-11(13-8-17)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKey GJYUDKCCGFCEBA-UHFFFAOYSA-N
Molecular Weight 245.300 g/mol
SMILES C=1(N(N(C2=CC=CC=C2)C(C1N=C=S)=O)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.900066