| SpectraBase Compound ID | LGqrj7epFDt |
|---|---|
| InChI | InChI=1S/C16H21BrO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-11-12-8-7-9-13(17)10-12/h7-10H,4-6,11H2,1-3H3 |
| InChIKey | TYZBDMNGIOTRJW-UHFFFAOYSA-N |
| Mol Weight | 357.24 g/mol |
| Molecular Formula | C16H21BrO4 |
| Exact Mass | 356.062322 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ina8LCYAACk |
|---|---|
| Name | Diethylmalonic acid, 3-bromobenzyl ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.062322152 u |
| Formula | C16H21BrO4 |
| InChI | InChI=1S/C16H21BrO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-11-12-8-7-9-13(17)10-12/h7-10H,4-6,11H2,1-3H3 |
| InChIKey | TYZBDMNGIOTRJW-UHFFFAOYSA-N |
| Molecular Weight | 357.244 g/mol |
| SMILES | CCC(C(OCC)=O)(C(OCC1=CC=CC(=C1)Br)=O)CC |