| SpectraBase Compound ID | HkJtvnwDk5z |
|---|---|
| InChI | InChI=1S/C16H22BrNO3/c1-4-5-9-21-16(20)14(11(2)3)18-15(19)12-7-6-8-13(17)10-12/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,18,19) |
| InChIKey | BGGWBOJSAOUCGG-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 | G9z5gudKZED |
|---|---|
| Name | L-Valine, N-(3-bromobenzoyl)-, butyl 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/c1-4-5-9-21-16(20)14(11(2)3)18-15(19)12-7-6-8-13(17)10-12/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,18,19) |
| InChIKey | BGGWBOJSAOUCGG-UHFFFAOYSA-N |
| Molecular Weight | 356.260 g/mol |
| SMILES | C1(=CC=CC(=C1)C(NC(C(C)C)C(OCCCC)=O)=O)Br |