| SpectraBase Spectrum ID |
AJBHsMHa6v3 |
| Name |
Trichloroacetic acid, 2-adamantyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
296.013762821 u |
| Formula |
C12H15Cl3O2 |
| InChI |
InChI=1S/C12H15Cl3O2/c13-12(14,15)11(16)17-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2/t6-,7+,8-,9+,10- |
| InChIKey |
KPUQOWHUHKJEAH-BIPATUIKSA-N |
| Molecular Weight |
297.609 g/mol |
| SMILES |
[C@]12(C[C@@]3(C[C@](C2OC(C(Cl)(Cl)Cl)=O)(C[C@](C1)(C3)[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.861623 |
