| SpectraBase Compound ID | BOCMhVaO1gA |
|---|---|
| InChI | InChI=1S/C13H12BrNO3/c1-2-9-15-12(16)7-8-13(17)18-11-5-3-10(14)4-6-11/h2-8H,1,9H2,(H,15,16)/b8-7+ |
| InChIKey | KNHGDANWWLGUKN-BQYQJAHWSA-N |
| Mol Weight | 310.15 g/mol |
| Molecular Formula | C13H12BrNO3 |
| Exact Mass | 309.000056 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9xurhEal0fo |
|---|---|
| Name | Fumaric acid, monoamide, N-allyl-, 4-bromophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 309.000056247 u |
| Formula | C13H12BrNO3 |
| InChI | InChI=1S/C13H12BrNO3/c1-2-9-15-12(16)7-8-13(17)18-11-5-3-10(14)4-6-11/h2-8H,1,9H2,(H,15,16)/b8-7+ |
| InChIKey | KNHGDANWWLGUKN-BQYQJAHWSA-N |
| Molecular Weight | 310.147 g/mol |
| SMILES | C1=C(C=CC(=C1)Br)OC(=O)\C=C\C(NCC=C)=O |