| SpectraBase Compound ID | IoKJ1cNCjyX |
|---|---|
| InChI | InChI=1S/C17H24BrNO3/c1-2-3-4-5-8-13-22-16(20)11-12-19-17(21)14-9-6-7-10-15(14)18/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,19,21) |
| InChIKey | LSDYNHDCMSGVST-UHFFFAOYSA-N |
| Mol Weight | 370.29 g/mol |
| Molecular Formula | C17H24BrNO3 |
| Exact Mass | 369.093957 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7Z3gBvCHAJN |
|---|---|
| Name | .beta.-Alanine, N-(2-bromobenzoyl)-, heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 369.093956634 u |
| Formula | C17H24BrNO3 |
| InChI | InChI=1S/C17H24BrNO3/c1-2-3-4-5-8-13-22-16(20)11-12-19-17(21)14-9-6-7-10-15(14)18/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,19,21) |
| InChIKey | LSDYNHDCMSGVST-UHFFFAOYSA-N |
| Molecular Weight | 370.287 g/mol |
| SMILES | C1=CC=CC(=C1C(NCCC(OCCCCCCC)=O)=O)Br |