4-[4-Chlorophenyl]-3-thiosemicarbazone piperonal

SpectraBase Compound ID	mx5WrcVAqi
InChI	InChI=1S/C15H12ClN3O2S/c16-11-2-4-12(5-3-11)18-15(22)19-17-8-10-1-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H2,18,19,22)/b17-8+
InChIKey	LTWHKZHGPRTOJL-CAOOACKPSA-N Google Search
Mol Weight	333.79 g/mol
Molecular Formula	C15H12ClN3O2S
Exact Mass	333.033876 g/mol

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SpectraBase Spectrum ID	KwnZc8Nc1ps
Name	4-[4-Chlorophenyl]-3-thiosemicarbazone piperonal
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	333.033875510 u
Formula	C15H12ClN3O2S
InChI	InChI=1S/C15H12ClN3O2S/c16-11-2-4-12(5-3-11)18-15(22)19-17-8-10-1-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H2,18,19,22)/b17-8+
InChIKey	LTWHKZHGPRTOJL-CAOOACKPSA-N
Molecular Weight	333.793 g/mol
SMILES	C1=C(NC(=S)N\N=C\C2=CC3=C(C=C2)OCO3)C=CC(=C1)Cl
Spectrum/Structure Validation Score (Vapor Phase IR)	0.885177