| SpectraBase Compound ID | pgCdhMay8L |
|---|---|
| InChI | InChI=1S/C16H12Br2O5/c17-11-1-5-13(6-2-11)22-15(19)9-21-10-16(20)23-14-7-3-12(18)4-8-14/h1-8H,9-10H2 |
| InChIKey | TXHVJPLIBJHVLN-UHFFFAOYSA-N |
| Mol Weight | 444.08 g/mol |
| Molecular Formula | C16H12Br2O5 |
| Exact Mass | 441.905149 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | G9mSWAe6V9q |
|---|---|
| Name | Diglycolic acid, di(4-bromophenyl) ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 441.905149481 u |
| Formula | C16H12Br2O5 |
| InChI | InChI=1S/C16H12Br2O5/c17-11-1-5-13(6-2-11)22-15(19)9-21-10-16(20)23-14-7-3-12(18)4-8-14/h1-8H,9-10H2 |
| InChIKey | TXHVJPLIBJHVLN-UHFFFAOYSA-N |
| Molecular Weight | 444.075 g/mol |
| SMILES | C(COCC(=O)OC1=CC=C(C=C1)Br)(=O)OC1=CC=C(C=C1)Br |