| SpectraBase Compound ID | A70ngIROlS2 |
|---|---|
| InChI | InChI=1S/C16H22BrNO3/c1-11(2)6-5-9-21-16(20)12(3)18-15(19)13-7-4-8-14(17)10-13/h4,7-8,10-12H,5-6,9H2,1-3H3,(H,18,19) |
| InChIKey | AXIQLPZWTJLPDG-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 | CQ4tv066pst |
|---|---|
| Name | L-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/c1-11(2)6-5-9-21-16(20)12(3)18-15(19)13-7-4-8-14(17)10-13/h4,7-8,10-12H,5-6,9H2,1-3H3,(H,18,19) |
| InChIKey | AXIQLPZWTJLPDG-UHFFFAOYSA-N |
| Molecular Weight | 356.260 g/mol |
| SMILES | C1=C(C=CC=C1C(NC(C(OCCCC(C)C)=O)C)=O)Br |