| SpectraBase Spectrum ID |
8GCFZzDeB6m |
| Name |
Ibuprofen-M (OH) ME |
| CAS Registry Number |
86165-50-6 |
| Classification |
Pharmaceutical drug metabolite |
| Comments |
Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
236.141244501 u |
| Formula |
C14H20O3 |
| InChI |
InChI=1S/C14H20O3/c1-9(2)13(17-4)12-7-5-11(6-8-12)10(3)14(15)16/h5-10,13H,1-4H3,(H,15,16) |
| InChIKey |
RTDQZHJTBZSIRV-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
236.311 g/mol |
| Nominal Mass |
236 u |
| Quality |
993 |
| Retention Index |
1700 |
| SMILES |
OC(C(C1=CC=C(C(C(C)C)OC)C=C1)C)=O |
| SPLASH |
splash10-00or-3900000000-270ae339a24453ae6c09 |
| Sample Comments |
Structure uncertain |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
2-(4-(1-methoxy-2-methylpropyl)phenyl)propanoic acid |
| Technique |
GC/MS |
| Wiley ID |
DD2024_022754 |
