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4-methyl-1-oxo-1-(N-phenylanilino)-2-penta-2,3-dienesulfinic acid
SpectraBase Compound ID JPDm7P5hWCa
InChI InChI=1S/C36H32N2O4S/c1-28(2)27-33(35(40)38(31-21-13-7-14-22-31)32-23-15-8-16-24-32)43(41)42-36(3,4)26-25-34(39)37(29-17-9-5-10-18-29)30-19-11-6-12-20-30/h5-24H,1-4H3
InChIKey KHBFPSFVWHXXJV-UHFFFAOYSA-N
Mol Weight 588.7 g/mol
Molecular Formula C36H32N2O4S
Exact Mass 588.208279 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9ahJ67D8dWE
Name 4-methyl-1-oxo-1-(N-phenylanilino)-2-penta-2,3-dienesulfinic acid
Comments Less than 3 mono-isotopic peaks
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Formula C36H32N2O4S
InChI InChI=1S/C36H32N2O4S/c1-28(2)27-33(35(40)38(31-21-13-7-14-22-31)32-23-15-8-16-24-32)43(41)42-36(3,4)26-25-34(39)37(29-17-9-5-10-18-29)30-19-11-6-12-20-30/h5-24H,1-4H3
InChIKey KHBFPSFVWHXXJV-UHFFFAOYSA-N
Molecular Weight 588.722 g/mol
SMILES C(C(N(c1ccccc1)c1ccccc1)=O)(S(OC(C#CC(N(c1ccccc1)c1ccccc1)=O)(C)C)=O)=C=C(C)C
SPLASH splash10-014i-0900000000-d00fa97e0592884dcd89
Source of Spectrum U-1996-179-20
Synonyms [2-methyl-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] 4-methyl-1-oxo-1-(N-phenylanilino)penta-2,3-diene-2-sulfinate [1,1-dimethyl-4-oxo-4-(N-phenylanilino)but-2-ynyl] 4-methyl-1-oxo-1-(N-phenylanilino)penta-2,3-diene-2-sulfinate [5-(diphenylamino)-2-methyl-5-oxidanylidene-pent-3-yn-2-yl] 1-(diphenylamino)-4-methyl-1-oxidanylidene-penta-2,3-diene-2-sulfinate
Wiley ID 768070