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Tolcapone
SpectraBase Compound ID GgPUFyUuKM2
InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKey MIQPIUSUKVNLNT-UHFFFAOYSA-N
Mol Weight 273.24 g/mol
Molecular Formula C14H11NO5
Exact Mass 273.063722 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1CyhBsDmFH8
Name (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
Alternate Name(s) Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)- (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone (4-methylphenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone 3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone Tasmar Tolcapone CCRIS 7904 RO 40-7592
CAS Registry Number 134308-13-7
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C14H11NO5
InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKey MIQPIUSUKVNLNT-UHFFFAOYSA-N
Molecular Weight 273.244 g/mol
SMILES Oc1c(cc(cc1O)C(=O)c1ccc(cc1)C)N(=O)=O
SPLASH splash10-014i-5920000000-4ba6749c1d6d41c3bd35
Wiley ID 1507893