| SpectraBase Spectrum ID |
J1QzupKzFjl |
| Name |
Benzoic acid, 4-bromo-, 2-methyl-4-oxobutyl ester,(S)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
284.004807276 u |
| Formula |
C12H13BrO3 |
| InChI |
InChI=1S/C12H13BrO3/c1-9(6-7-14)8-16-12(15)10-2-4-11(13)5-3-10/h2-5,7,9H,6,8H2,1H3/t9-/m0/s1 |
| InChIKey |
PKXHGUHCWRYDLJ-VIFPVBQESA-N |
| SMILES |
C(C=1C=CC(=CC1)Br)(OC[C@](CC=O)(C)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.939807 |
