| SpectraBase Compound ID | BooSuyK39oz |
|---|---|
| InChI | InChI=1S/C14H19BrO2/c1-9(2)12-8-13(16)10(3)11(14(12)17)6-4-5-7-15/h8-9H,4-7H2,1-3H3 |
| InChIKey | RHEUBSDPFZTUPA-UHFFFAOYSA-N |
| Mol Weight | 299.21 g/mol |
| Molecular Formula | C14H19BrO2 |
| Exact Mass | 298.056843 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6iWyfyF7UIp |
|---|---|
| Name | 6-(4-Bromobutyl)thymoquinone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 298.056842850 u |
| Formula | C14H19BrO2 |
| InChI | InChI=1S/C14H19BrO2/c1-9(2)12-8-13(16)10(3)11(14(12)17)6-4-5-7-15/h8-9H,4-7H2,1-3H3 |
| InChIKey | RHEUBSDPFZTUPA-UHFFFAOYSA-N |
| SMILES | C(CCCC1=C(C(C=C(C1=O)C(C)C)=O)C)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.805733 |