| SpectraBase Compound ID | G90uUEaUwCE |
|---|---|
| InChI | InChI=1S/C11H12BrNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16) |
| InChIKey | PHUOHCZHYKRVRT-UHFFFAOYSA-N |
| Mol Weight | 286.12 g/mol |
| Molecular Formula | C11H12BrNO3 |
| Exact Mass | 285.000056 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Pm1O55LiXY |
|---|---|
| Name | 4-(4-Bromo-2-methylanilino)-4-oxobutanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 285.000056247 u |
| Formula | C11H12BrNO3 |
| InChI | InChI=1S/C11H12BrNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16) |
| InChIKey | PHUOHCZHYKRVRT-UHFFFAOYSA-N |
| SMILES | CC1=C(NC(=O)CCC(=O)O)C=CC(Br)=C1 |