| SpectraBase Spectrum ID |
1loXDkMEZG7 |
| Name |
Benzbromarone-M isomer-2 2AC |
| Classification |
Uricosuric |
| Comments |
Structure comment: Wiggly bond = unknown position of substituent |
| Copyright |
Copyright © 2023-2024 Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
521.931364229 u |
| Formula |
C21H16Br2O6 |
| InChI |
InChI=1S/C21H16Br2O6/c1-4-17-19(14-6-5-13(27-10(2)24)9-18(14)29-17)20(26)12-7-15(22)21(16(23)8-12)28-11(3)25/h5-9H,4H2,1-3H3 |
| InChIKey |
AMLDJQDFAVARSP-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
524.161 g/mol |
| SMILES |
c1(cc(c(OC(C)=O)c(c1)Br)Br)C(c1c(CC)oc2cc(OC(C)=O)ccc12)=O |
| SPLASH |
splash10-000x-0120900000-ab0cd124fd435a4f61da |
| Sample Comments |
The MMPW Reference Handbook and associated Tables are attached to Record #1, under the Attachments tab. Refer to these references for an explanation of the Sample Preparation Procedure "Detected" abbreviations, as well as other relevant information pertaining to this database. |
| Sample Preparation Procedure |
Detected: U+UHYAC |
| Source of Spectrum |
H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany |
| Synonyms |
Benzbromarone-M (HO-aryl-) isomer-2 2AC |
| Technique |
GC/MS |
| Wiley ID |
MMPW6e_2660 |
