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3-Mercapto-4'-methoxy-3-phenylpropiophenone, dithiocarbamate

View entire compound with spectra: 3 NMR, 1 FTIR, and 1 Raman

3-Mercapto-4'-methoxy-3-phenylpropiophenone, dithiocarbamate
SpectraBase Compound ID CUSyOrBPXlc
InChI InChI=1S/C17H17NO2S2/c1-20-14-9-7-12(8-10-14)15(19)11-16(22-17(18)21)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,21)
InChIKey NXSXYJYRZIXKCH-UHFFFAOYSA-N
Mol Weight 331.45 g/mol
Molecular Formula C17H17NO2S2
Exact Mass 331.070071 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID yoOojYRW32
Name 3-Mercapto-4'-methoxy-3-phenylpropiophenone, dithiocarbamate
Comments Computed using HOSE algorithm
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Exact Mass 331.070071137 u
Formula C17H17NO2S2
InChI InChI=1S/C17H17NO2S2/c1-20-14-9-7-12(8-10-14)15(19)11-16(22-17(18)21)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,21)
InChIKey NXSXYJYRZIXKCH-UHFFFAOYSA-N
Molecular Weight 331.448 g/mol
SMILES C=1C(=CC=C(C1)OC)C(CC(C=1C=CC=CC1)SC(N)=S)=O