![2-[(4-Bromophenyl)amino]-5,5-dimethyl-4-oxohex-2-enoic acid](/api/spectrum/B6Kg7bUcWuZ/structure.png?h=300&w=458 "2-[(4-Bromophenyl)amino]-5,5-dimethyl-4-oxohex-2-enoic acid")
| SpectraBase Compound ID | 9ri0oLEfcHG |
|---|---|
| InChI | InChI=1S/C14H16BrNO3/c1-14(2,3)12(17)8-11(13(18)19)16-10-6-4-9(15)5-7-10/h4-8,16H,1-3H3,(H,18,19)/b11-8+ |
| InChIKey | MUUCVBXNTOISPG-DHZHZOJOSA-N |
| Mol Weight | 326.19 g/mol |
| Molecular Formula | C14H16BrNO3 |
| Exact Mass | 325.031356 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B6Kg7bUcWuZ |
|---|---|
| Name | 2-[(4-Bromophenyl)amino]-5,5-dimethyl-4-oxohex-2-enoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 325.031356376 u |
| Formula | C14H16BrNO3 |
| InChI | InChI=1S/C14H16BrNO3/c1-14(2,3)12(17)8-11(13(18)19)16-10-6-4-9(15)5-7-10/h4-8,16H,1-3H3,(H,18,19)/b11-8+ |
| InChIKey | MUUCVBXNTOISPG-DHZHZOJOSA-N |
| Molecular Weight | 326.190 g/mol |
| SMILES | C(\C=C/(NC1=CC=C(C=C1)Br)C(O)=O)(C(C)(C)C)=O |