| SpectraBase Compound ID | FPJ6ixFzmH3 |
|---|---|
| InChI | InChI=1S/C14H17BrO5/c1-2-3-8-19-13(16)9-18-10-14(17)20-12-6-4-11(15)5-7-12/h4-7H,2-3,8-10H2,1H3 |
| InChIKey | XLRAIYDBMVXHII-UHFFFAOYSA-N |
| Mol Weight | 345.19 g/mol |
| Molecular Formula | C14H17BrO5 |
| Exact Mass | 344.025937 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 89yn19w0kFe |
|---|---|
| Name | Diglycolic acid, 4-bromophenyl butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 344.025936642 u |
| Formula | C14H17BrO5 |
| InChI | InChI=1S/C14H17BrO5/c1-2-3-8-19-13(16)9-18-10-14(17)20-12-6-4-11(15)5-7-12/h4-7H,2-3,8-10H2,1H3 |
| InChIKey | XLRAIYDBMVXHII-UHFFFAOYSA-N |
| Molecular Weight | 345.189 g/mol |
| SMILES | C(COCC(=O)OCCCC)(=O)OC1=CC=C(C=C1)Br |