| SpectraBase Compound ID | R2D0rKYuOW |
|---|---|
| InChI | InChI=1S/C6H8BrNO2/c1-4(2)10-6(9)5(7)3-8/h4-5H,1-2H3 |
| InChIKey | DPVNVSVCGKBIGH-UHFFFAOYSA-N |
| Mol Weight | 206.04 g/mol |
| Molecular Formula | C6H8BrNO2 |
| Exact Mass | 204.973841 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9Eduo8Kqx9j |
|---|---|
| Name | iso-Propyl bromocyanoacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 204.973841500 u |
| Formula | C6H8BrNO2 |
| InChI | InChI=1S/C6H8BrNO2/c1-4(2)10-6(9)5(7)3-8/h4-5H,1-2H3 |
| InChIKey | DPVNVSVCGKBIGH-UHFFFAOYSA-N |
| SMILES | C(C(C#N)Br)(=O)OC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.843188 |