| SpectraBase Spectrum ID |
JHPUrwsCVMm |
| Name |
Tolcapone |
| CAS Registry Number |
134308-13-7 |
| Classification |
Pharmaceutical drug, antiparkinsonian |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
273.063722453 u |
| 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 |
| Ionization Type |
Chemical Ionization (CI) |
| Molecular Weight |
273.244 g/mol |
| Nominal Mass |
273 u |
| Reagent Gas |
Methane |
| Retention Index |
2078 |
| SMILES |
OC1=CC(=CC(=C1O)[N+](=O)[O-])C(C=1C=CC(=CC1)C)=O |
| SPLASH |
splash10-00di-0190000000-cee63046c110b50834fe |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(3,4-Dihydroxy-5-nitro-phenyl)-(4-methylphenyl)methanone |
| Technique |
GC/MS |
| Wiley ID |
DD2024_004059 |
