| SpectraBase Compound ID | A8HM12tRfXA |
|---|---|
| InChI | InChI=1S/C21H25BrO/c1-20(2,3)17-12-15(10-14-8-7-9-16(22)11-14)13-18(19(17)23)21(4,5)6/h7-13H,1-6H3 |
| InChIKey | KLWTVMSRSYMLKS-UHFFFAOYSA-N |
| Mol Weight | 373.33 g/mol |
| Molecular Formula | C21H25BrO |
| Exact Mass | 372.108878 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3LdMGTRWuOh |
|---|---|
| Name | 4-(3-Bromobenzylidene)-2,6-di-tert-butylcyclohexa-2,5-dien-1-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 372.108878424 u |
| Formula | C21H25BrO |
| InChI | InChI=1S/C21H25BrO/c1-20(2,3)17-12-15(10-14-8-7-9-16(22)11-14)13-18(19(17)23)21(4,5)6/h7-13H,1-6H3 |
| InChIKey | KLWTVMSRSYMLKS-UHFFFAOYSA-N |
| Molecular Weight | 373.334 g/mol |
| SMILES | C1(=CC=CC(C=C2C=C(C(C(=C2)C(C)(C)C)=O)C(C)(C)C)=C1)Br |