| SpectraBase Compound ID | 4dWYCrnhA8Q |
|---|---|
| InChI | InChI=1S/C16H22BrNO3/c1-12(2)5-4-10-21-15(19)8-9-18-16(20)13-6-3-7-14(17)11-13/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,18,20) |
| InChIKey | PRJZDHKKNFEHLG-UHFFFAOYSA-N |
| Mol Weight | 356.26 g/mol |
| Molecular Formula | C16H22BrNO3 |
| Exact Mass | 355.078307 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FTBW8P1tna3 |
|---|---|
| Name | .beta.-Alanine, N-(3-bromobenzoyl)-, isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 355.078306569 u |
| Formula | C16H22BrNO3 |
| InChI | InChI=1S/C16H22BrNO3/c1-12(2)5-4-10-21-15(19)8-9-18-16(20)13-6-3-7-14(17)11-13/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,18,20) |
| InChIKey | PRJZDHKKNFEHLG-UHFFFAOYSA-N |
| Molecular Weight | 356.260 g/mol |
| SMILES | C1(=CC=CC(=C1)C(NCCC(OCCCC(C)C)=O)=O)Br |