| SpectraBase Spectrum ID |
CmCpPCj2QDM |
| Name |
(1R,2R,3as,6ar)-6A-Cyano-1-ethenyl-2,3,3A,4,5,6-hexahydro-1H-pentalene-2-carboxylic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
205.110278725 u |
| Formula |
C12H15NO2 |
| InChI |
InChI=1S/C12H15NO2/c1-2-10-9(11(14)15)6-8-4-3-5-12(8,10)7-13/h2,8-10H,1,3-6H2,(H,14,15)/t8-,9+,10+,12+/m0/s1 |
| InChIKey |
CAJROJNRLOJGOP-BTQIBKBOSA-N |
| Molecular Weight |
205.257 g/mol |
| SMILES |
[C@@]12([C@@]([C@](C(=O)O)(C[C@@]2(CCC1)[H])[H])(C=C)[H])C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.840414 |
