| SpectraBase Compound ID | DQk3PtemF4V |
|---|---|
| InChI | InChI=1S/C6H9Br/c1-5(2)6(3)4-7/h1,3-4H2,2H3 |
| InChIKey | GDBFIDNDRWZZBQ-UHFFFAOYSA-N |
| Mol Weight | 161.04 g/mol |
| Molecular Formula | C6H9Br |
| Exact Mass | 159.988763 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6J2joqaGLTp |
|---|---|
| Name | 1,3-Butadiene, 2-(bromomethyl)-3-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 159.988763290 u |
| Formula | C6H9Br |
| InChI | InChI=1S/C6H9Br/c1-5(2)6(3)4-7/h1,3-4H2,2H3 |
| InChIKey | GDBFIDNDRWZZBQ-UHFFFAOYSA-N |
| Molecular Weight | 161.042 g/mol |
| SMILES | C(C(CBr)=C)(C)=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.940598 |