| SpectraBase Spectrum ID |
2oEMQ8ud68m |
| Name |
Butethamate-M/A (-COOH) ME |
| CAS Registry Number |
2294-71-5 |
| Classification |
Drug metabolite, artifact |
| 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 |
178.099379689 u |
| Formula |
C11H14O2 |
| InChI |
InChI=1S/C11H14O2/c1-3-10(11(12)13-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3 |
| InChIKey |
PPIQQNDMGXNRFA-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
178.231 g/mol |
| Nominal Mass |
178 u |
| Quality |
848 |
| Retention Index |
1291 |
| SMILES |
C1(C(C(OC)=O)CC)=CC=CC=C1 |
| SPLASH |
splash10-00kf-9800000000-0f4b2364c10c2b0219c7 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Benzeneaceticacid,alpha-ethyl-,methyl ester
methyl 2-phenylbutanoate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_000390 |
