| SpectraBase Compound ID | 4jO1v7Ky9Yr |
|---|---|
| InChI | InChI=1S/C11H11Br2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18) |
| InChIKey | FNGNLZLLBCYMOG-UHFFFAOYSA-N |
| Mol Weight | 381.02 g/mol |
| Molecular Formula | C11H11Br2NO4 |
| Exact Mass | 378.905484 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7Nn5Qp79fg5 |
|---|---|
| Name | (2S)-2-(Acetylamino)-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 378.905483834 u |
| Formula | C11H11Br2NO4 |
| InChI | InChI=1S/C11H11Br2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18) |
| InChIKey | FNGNLZLLBCYMOG-UHFFFAOYSA-N |
| Molecular Weight | 381.020 g/mol |
| SMILES | OC(C(CC1=CC(=C(C(=C1)Br)O)Br)NC(=O)C)=O |