| SpectraBase Spectrum ID |
I7tNaTAkpEI |
| Name |
(E)-1-Ethyl 6-methyl 2-cyano-4-methyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate isomer |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
309.082407039 u |
| Formula |
C12H14F3NO5 |
| InChI |
InChI=1S/C12H14F3NO5/c1-4-21-9(17)8(6-16)5-7(2)11(19,10(18)20-3)12(13,14)15/h5,7,19H,4H2,1-3H3/b8-5+ |
| InChIKey |
PSURSRFVONFHFD-VMPITWQZSA-N |
| Molecular Weight |
309.241 g/mol |
| SMILES |
C(C(F)(F)F)(C(\C=C\(C(=O)OCC)C#N)C)(C(=O)OC)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.971067 |
