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N-(4'-Chlorobenzyl)canthadin-imide

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

N-(4'-Chlorobenzyl)canthadin-imide
SpectraBase Compound ID C8DMToiZtGM
InChI InChI=1S/C17H18ClNO3/c1-16-12-7-8-13(22-12)17(16,2)15(21)19(14(16)20)9-10-3-5-11(18)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12?,13?,16-,17+
InChIKey FJDVTACVLFTIJM-QDIASNEPSA-N
Mol Weight 319.79 g/mol
Molecular Formula C17H18ClNO3
Exact Mass 319.097521 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KutWFJS4kFL
Name N-(4'-Chlorobenzyl)canthadin-imide
Comments Computed using HOSE algorithm
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Exact Mass 319.097521141 u
Formula C17H18ClNO3
InChI InChI=1S/C17H18ClNO3/c1-16-12-7-8-13(22-12)17(16,2)15(21)19(14(16)20)9-10-3-5-11(18)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12?,13?,16-,17+
InChIKey FJDVTACVLFTIJM-QDIASNEPSA-N
Molecular Weight 319.788 g/mol
SMILES [C@@]12([C@@](C(=O)N(C2=O)CC=2C=CC(=CC2)Cl)(C2OC1CC2)C)C