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Tolcapone

View entire compound with spectra: 1 NMR, and 8 MS (GC)

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 6ky0chhVUFf
Name Tolcapone
Copyright Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. 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
SMILES Oc1cc(cc(c1O)N(=O)=O)C(=O)c1ccc(cc1)C
SPLASH splash10-014i-5920000000-f58cff2faaf0585e9442
Source of Spectrum Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences