| SpectraBase Compound ID | ElRiKJLBBXA |
|---|---|
| InChI | InChI=1S/C7H10BrNO2/c1-5(2)4-11-7(10)6(8)3-9/h5-6H,4H2,1-2H3 |
| InChIKey | BLKQTRDCVAMXMR-UHFFFAOYSA-N |
| Mol Weight | 220.07 g/mol |
| Molecular Formula | C7H10BrNO2 |
| Exact Mass | 218.989492 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9gXRAKfcNZs |
|---|---|
| Name | 2-Bromo-2-cyano-acetic acid isobutyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 218.989491564 u |
| Formula | C7H10BrNO2 |
| InChI | InChI=1S/C7H10BrNO2/c1-5(2)4-11-7(10)6(8)3-9/h5-6H,4H2,1-2H3 |
| InChIKey | BLKQTRDCVAMXMR-UHFFFAOYSA-N |
| Molecular Weight | 220.066 g/mol |
| SMILES | C(C(C#N)Br)(=O)OCC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.877053 |