| SpectraBase Compound ID | 5GFSxAplrMY |
|---|---|
| InChI | InChI=1S/C20H33BrO/c1-17(2)13-6-9-18(3)12-16-20(5,22-16)11-7-14(18)19(13,4)10-8-15(17)21/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+,18-,19-,20-/m0/s1 |
| InChIKey | XGMCPPZMRUYEQT-XLXYOEISSA-N |
| Mol Weight | 369.4 g/mol |
| Molecular Formula | C20H33BrO |
| Exact Mass | 368.171479 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EmHDP6w5lNH |
|---|---|
| Name | 3-Bromobarekoxide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 368.171478682 u |
| Formula | C20H33BrO |
| InChI | InChI=1S/C20H33BrO/c1-17(2)13-6-9-18(3)12-16-20(5,22-16)11-7-14(18)19(13,4)10-8-15(17)21/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+,18-,19-,20-/m0/s1 |
| InChIKey | XGMCPPZMRUYEQT-XLXYOEISSA-N |
| Molecular Weight | 369.387 g/mol |
| SMILES | [C@@]12(O[C@@]2(C[C@@]2(CC[C@@]3([C@@]([C@]2(CC1)[H])(CC[C@](Br)(C3(C)C)[H])C)[H])C)[H])C |