| SpectraBase Spectrum ID |
3WB7cUhageu |
| Name |
Trichloroacetic acid, 2-(1-adamantyl)ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
324.045062950 u |
| Formula |
C14H19Cl3O2 |
| InChI |
InChI=1S/C14H19Cl3O2/c15-14(16,17)12(18)19-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2/t9-,10+,11-,13+ |
| InChIKey |
XIAOWHRRNRGKPT-UPFUWZEBSA-N |
| Molecular Weight |
325.663 g/mol |
| SMILES |
[C@]12(CC3(C[C@](C2)(C[C@](C1)(C3)[H])[H])CCOC(C(Cl)(Cl)Cl)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.858187 |
