| SpectraBase Compound ID | CliHCEMRilh |
|---|---|
| InChI | InChI=1S/C14H18BrNO3/c1-2-3-9-19-13(17)7-8-16-14(18)11-5-4-6-12(15)10-11/h4-6,10H,2-3,7-9H2,1H3,(H,16,18) |
| InChIKey | QZIFJZNLJSXDKN-UHFFFAOYSA-N |
| Mol Weight | 328.21 g/mol |
| Molecular Formula | C14H18BrNO3 |
| Exact Mass | 327.047006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3e4I4uWnVfN |
|---|---|
| Name | .beta.-Alanine, N-(3-bromobenzoyl)-, butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 327.047006441 u |
| Formula | C14H18BrNO3 |
| InChI | InChI=1S/C14H18BrNO3/c1-2-3-9-19-13(17)7-8-16-14(18)11-5-4-6-12(15)10-11/h4-6,10H,2-3,7-9H2,1H3,(H,16,18) |
| InChIKey | QZIFJZNLJSXDKN-UHFFFAOYSA-N |
| Molecular Weight | 328.206 g/mol |
| SMILES | C1=C(C=C(C=C1)C(NCCC(OCCCC)=O)=O)Br |