| SpectraBase Spectrum ID |
2VChNB5P0yN |
| Name |
Isonipecotic acid, N-(3-chloropropionyl)-, tetradecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
415.285321913 u |
| Formula |
C23H42ClNO3 |
| InChI |
InChI=1S/C23H42ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-28-23(27)21-15-18-25(19-16-21)22(26)14-17-24/h21H,2-20H2,1H3 |
| InChIKey |
TVMTXMCISXDFTF-UHFFFAOYSA-N |
| Molecular Weight |
416.046 g/mol |
| SMILES |
CCCCCCCCCCCCCCOC(C1CCN(C(CCCl)=O)CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.896909 |
