| SpectraBase Compound ID | LDKc1Z2EA8B |
|---|---|
| InChI | InChI=1S/C12H13BrO5/c1-2-17-11(14)7-16-8-12(15)18-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3 |
| InChIKey | ZHPIODIONHJSLY-UHFFFAOYSA-N |
| Mol Weight | 317.14 g/mol |
| Molecular Formula | C12H13BrO5 |
| Exact Mass | 315.994637 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JRdc9uWGdFg |
|---|---|
| Name | Diglycolic acid, 4-bromophenyl ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 315.994636514 u |
| Formula | C12H13BrO5 |
| InChI | InChI=1S/C12H13BrO5/c1-2-17-11(14)7-16-8-12(15)18-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3 |
| InChIKey | ZHPIODIONHJSLY-UHFFFAOYSA-N |
| Molecular Weight | 317.135 g/mol |
| SMILES | C(COCC(=O)OCC)(=O)OC1=CC=C(C=C1)Br |