| SpectraBase Spectrum ID |
8IQI6I8gDku |
| Name |
Acenocoumarol ME |
| Classification |
Pharmaceutical drug, anticoagulant |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
367.105587265 u |
| Formula |
C20H17NO6 |
| InChI |
InChI=1S/C20H17NO6/c1-12(22)11-16(13-7-9-14(10-8-13)21(24)25)18-19(26-2)15-5-3-4-6-17(15)27-20(18)23/h3-10,16H,11H2,1-2H3 |
| InChIKey |
BRTINQXRXUPVIX-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
367.357 g/mol |
| Nominal Mass |
367 u |
| Quality |
964 |
| Retention Index |
3076 |
| SMILES |
C1(=C(C=2C(OC1=O)=CC=CC2)OC)C(C=1C=CC(=CC1)[N+](=O)[O-])CC(=O)C |
| SPLASH |
splash10-00di-2749000000-a60ccd9a9884472fb2c4 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
4-methoxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-1-benzopyran-2-one |
| Technique |
GC/MS |
| Wiley ID |
DD2024_006530 |
