| SpectraBase Compound ID | 8tDnlGqQEHH |
|---|---|
| InChI | InChI=1S/C9H6BrNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2 |
| InChIKey | KETIGQNBJUHYCA-UHFFFAOYSA-N |
| Mol Weight | 224.06 g/mol |
| Molecular Formula | C9H6BrNO |
| Exact Mass | 222.963277 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | B0h849qWfzK |
|---|---|
| Name | 3-(2-Bromophenyl)-3-oxopropanenitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.963276816 u |
| Formula | C9H6BrNO |
| InChI | InChI=1S/C9H6BrNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2 |
| InChIKey | KETIGQNBJUHYCA-UHFFFAOYSA-N |
| Molecular Weight | 224.057 g/mol |
| SMILES | C1(C(=O)CC#N)=C(Br)C=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.942144 |