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4-[3-Pyridyl]-3-thiosemicarbazone piperonal

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

4-[3-Pyridyl]-3-thiosemicarbazone piperonal
SpectraBase Compound ID DlLdKPucizR
InChI InChI=1S/C14H12N4O2S/c21-14(17-11-2-1-5-15-8-11)18-16-7-10-3-4-12-13(6-10)20-9-19-12/h1-8H,9H2,(H2,17,18,21)/b16-7+
InChIKey MDTAVKBKYZGUKB-FRKPEAEDSA-N
Mol Weight 300.34 g/mol
Molecular Formula C14H12N4O2S
Exact Mass 300.068097 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AK5W8MdO5x3
Name 4-[3-Pyridyl]-3-thiosemicarbazone piperonal
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 300.068096814 u
Formula C14H12N4O2S
InChI InChI=1S/C14H12N4O2S/c21-14(17-11-2-1-5-15-8-11)18-16-7-10-3-4-12-13(6-10)20-9-19-12/h1-8H,9H2,(H2,17,18,21)/b16-7+
InChIKey MDTAVKBKYZGUKB-FRKPEAEDSA-N
Molecular Weight 300.336 g/mol
SMILES C1=NC=C(C=C1)NC(=S)N\N=C\C=1C=CC2=C(OCO2)C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.915345