| SpectraBase Compound ID | 98kpDNSDYbX |
|---|---|
| InChI | InChI=1S/C4H4BrNO2/c5-2-1-4(8)6-3-7/h1-2H2 |
| InChIKey | JZKAOWBNIUWMLP-UHFFFAOYSA-N |
| Mol Weight | 177.98 g/mol |
| Molecular Formula | C4H4BrNO2 |
| Exact Mass | 176.942541 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GSWjlU0qkUd |
|---|---|
| Name | 3-Bromanyl-1-isocyanato-propan-1-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 176.942541371 u |
| Formula | C4H4BrNO2 |
| InChI | InChI=1S/C4H4BrNO2/c5-2-1-4(8)6-3-7/h1-2H2 |
| InChIKey | JZKAOWBNIUWMLP-UHFFFAOYSA-N |
| Molecular Weight | 177.985 g/mol |
| SMILES | C(N=C=O)(CCBr)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.978284 |