| SpectraBase Spectrum ID |
77I46mKkTTV |
| Name |
1-Bromomethyl-3-(2,2,2-trifluoro-ethoxy)-adamantane |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
326.049312688 u |
| Formula |
C13H18BrF3O |
| InChI |
InChI=1S/C13H18BrF3O/c14-7-11-2-9-1-10(3-11)5-12(4-9,6-11)18-8-13(15,16)17/h9-10H,1-8H2/t9-,10+,11+,12- |
| InChIKey |
OYDLTVIUWXTCMG-IWDIQUIJSA-N |
| Molecular Weight |
327.185 g/mol |
| SMILES |
[C@]12(C[C@]3(CBr)C[C@](C2)(C[C@](C1)(C3)[H])[H])OCC(F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.882357 |
