| SpectraBase Spectrum ID |
A99MUlVoMmX |
| Name |
(E)-Trimethyl 2-cyanocyclopropane-3-(4-methylphenyl)-1,1,2-tricarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
331.105587265 u |
| Formula |
C17H17NO6 |
| InChI |
InChI=1S/C17H17NO6/c1-10-5-7-11(8-6-10)12-16(9-18,13(19)22-2)17(12,14(20)23-3)15(21)24-4/h5-8,12H,1-4H3/t12-,16+/m0/s1 |
| InChIKey |
CSQOHJOKHJJBNR-BLLLJJGKSA-N |
| Molecular Weight |
331.324 g/mol |
| SMILES |
C1([C@](C(=O)OC)(C#N)[C@@]1(C1=CC=C(C=C1)C)[H])(C(=O)OC)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.868882 |
