| SpectraBase Spectrum ID |
4MIyYtHVBg5 |
| Name |
2-(7-Cyano-1-phenyl-heptyl)malonic acid diethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
359.209658414 u |
| Formula |
C21H29NO4 |
| InChI |
InChI=1S/C21H29NO4/c1-3-25-20(23)19(21(24)26-4-2)18(17-13-9-8-10-14-17)15-11-6-5-7-12-16-22/h8-10,13-14,18-19H,3-7,11-12,15H2,1-2H3 |
| InChIKey |
ATRHLMOQZSXPQA-UHFFFAOYSA-N |
| Molecular Weight |
359.466 g/mol |
| SMILES |
C(C(=O)OCC)(C(=O)OCC)C(C=1C=CC=CC1)CCCCCCC#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.854485 |
