| SpectraBase Spectrum ID |
6swR7h24O0k |
| Name |
Methyl 3-cyano-R-5-(2-cyanoethyl)-C-1T,5-dimethyl-4-oxocyclopentacarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
248.116092380 u |
| Formula |
C13H16N2O3 |
| InChI |
InChI=1S/C13H16N2O3/c1-12(5-4-6-14)10(16)9(8-15)7-13(12,2)11(17)18-3/h9H,4-5,7H2,1-3H3/t9?,12-,13+/m0/s1 |
| InChIKey |
WIRRDMDKRGEHSP-COKTVNPCSA-N |
| Molecular Weight |
248.282 g/mol |
| SMILES |
[C@@]1([C@](C(=O)C(C1)C#N)(CCC#N)C)(C(=O)OC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.889103 |
