| SpectraBase Spectrum ID |
2kxqeMcZzMm |
| Name |
Ibuprofen-M (3-HO- ME |
| Classification |
Pharmaceutical drug metabolite derivative |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); 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/c1-10(13(15)17-4)12-7-5-11(6-8-12)9-14(2,3)16/h5-8,10,16H,9H2,1-4H3 |
| InChIKey |
GVQBZZMJMBIALH-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
236.311 g/mol |
| Nominal Mass |
236 u |
| Quality |
994 |
| Retention Index |
1795 |
| SMILES |
OC(CC1=CC=C(C(C(OC)=O)C)C=C1)(C)C |
| SPLASH |
splash10-014i-5900000000-68e7b6fbe4fb8e53fb87 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
methyl 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_022721 |
