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

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

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
Mol Weight 333.79 g/mol
Molecular Formula C15H12ClN3O2S
Exact Mass 333.033876 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KcJeFEdJqDv
Name 4-[4-Chlorophenyl]-3-thiosemicarbazone piperonal
Comments Computed using HOSE algorithm
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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