| SpectraBase Compound ID | 5y1XZv8VXOp |
|---|---|
| InChI | InChI=1S/C9H9BrO2/c1-4-5(2)9(12)7(10)6(3)8(4)11/h1-3H3 |
| InChIKey | DMXCEMCFRJWMJP-UHFFFAOYSA-N |
| Mol Weight | 229.07 g/mol |
| Molecular Formula | C9H9BrO2 |
| Exact Mass | 227.978593 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KDGvD4q7QMM |
|---|---|
| Name | 2,5-Cyclohexadiene-1,4-dione, 2-bromo-3,5,6-trimethyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 227.978592528 u |
| Formula | C9H9BrO2 |
| InChI | InChI=1S/C9H9BrO2/c1-4-5(2)9(12)7(10)6(3)8(4)11/h1-3H3 |
| InChIKey | DMXCEMCFRJWMJP-UHFFFAOYSA-N |
| Molecular Weight | 229.073 g/mol |
| SMILES | C1(Br)=C(C)C(=O)C(=C(C1=O)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.940966 |