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Thiocyanic acid, cis-1-benzyl-2-oxo-4-phenyl-3-azetidinyl ester

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 Raman

Thiocyanic acid, cis-1-benzyl-2-oxo-4-phenyl-3-azetidinyl ester
SpectraBase Compound ID KVaZm4lRJVX
InChI InChI=1S/C17H14N2OS/c18-12-21-16-15(14-9-5-2-6-10-14)19(17(16)20)11-13-7-3-1-4-8-13/h1-10,15-16H,11H2/t15-,16+/m1/s1 InChI=1S/C17H14N2OS/c18-12-21-16-15(14-9-5-2-6-10-14)19(17(16)20)11-13-7-3-1-4-8-13/h1-10,15-16H,11H2/t15-,16+/m0/s1
InChIKey QLKMKKADGSGRIP-CVEARBPZSA-N
Mol Weight 294.37 g/mol
Molecular Formula C17H14N2OS
Exact Mass 294.082684 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 6NlPUooObME
Name Thiocyanic acid, cis-1-benzyl-2-oxo-4-phenyl-3-azetidinyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 294.082684252 u
Formula C17H14N2OS
InChI InChI=1S/C17H14N2OS/c18-12-21-16-15(14-9-5-2-6-10-14)19(17(16)20)11-13-7-3-1-4-8-13/h1-10,15-16H,11H2/t15-,16+/m1/s1
InChIKey QLKMKKADGSGRIP-CVEARBPZSA-N
SMILES C=1C(=CC=CC1)[C@@]1([C@@](C(N1CC=1C=CC=CC1)=O)(SC#N)[H])[H]
Spectrum/Structure Validation Score (Raman) 0.994611