| SpectraBase Spectrum ID |
2lFi0dy3LvM |
| Name |
Acenocoumarol |
| CAS Registry Number |
152-72-7 |
| Classification |
Pharmaceutical drug, anticoagulant |
| Comments |
Spectrum verified by crosschecking against external libraries (two reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
353.089937201 u |
| Formula |
C19H15NO6 |
| InChI |
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3 |
| InChIKey |
VABCILAOYCMVPS-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
353.330 g/mol |
| Nominal Mass |
353 u |
| Quality |
929 |
| Retention Index |
2692 |
| SMILES |
OC1=C(C(C2=CC=C(C=C2)[N+](=O)[O-])CC(=O)C)C(OC=2C1=CC=CC2)=O |
| SPLASH |
splash10-03di-2639000000-1eb3518d155c2781d785 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Aceno-kumarol
Asenokumarol
Nicoumalone
2-Hydroxy-3-[1-(4-nitrophenyl)-3-oxo-butyl]chromen-4-one |
| Technique |
GC/MS |
| Wiley ID |
DD2024_000023 |
