| SpectraBase Compound ID | 2M8qLDJeonH |
|---|---|
| InChI | InChI=1S/C11H8BrNO2/c1-15-11(14)9(7-13)5-8-3-2-4-10(12)6-8/h2-6H,1H3 |
| InChIKey | PMSRUVLHCJQDNV-UHFFFAOYSA-N |
| Mol Weight | 266.09 g/mol |
| Molecular Formula | C11H8BrNO2 |
| Exact Mass | 264.973841 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 2NDyg1I9B7j |
|---|---|
| Name | m-Bromo-alpha-cyanocinnamic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 264.973841500 u |
| Formula | C11H8BrNO2 |
| InChI | InChI=1S/C11H8BrNO2/c1-15-11(14)9(7-13)5-8-3-2-4-10(12)6-8/h2-6H,1H3 |
| InChIKey | PMSRUVLHCJQDNV-UHFFFAOYSA-N |
| Molecular Weight | 266.094 g/mol |
| SMILES | C=1C(=CC=CC1Br)C=C(C(OC)=O)C#N |
| Spectrum/Structure Validation Score (Raman) | 0.753223 |