| SpectraBase Compound ID | A5CH8Xq7rfY |
|---|---|
| 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 |
| Mol Weight | 285.14 g/mol |
| Molecular Formula | C12H13BrO3 |
| Exact Mass | 284.004807 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LVzYiOjv7kz |
|---|---|
| Name | Benzoic acid, 4-bromo-, 2-methyl-4-oxobutyl ester,(S)- |
| Comments | Computed using HOSE algorithm |
| 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 |