| SpectraBase Spectrum ID |
5IgNqMXI55L |
| Name |
Isonipecotic acid, N-(2-chloropropionyl)-, tridecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
401.269671849 u |
| Formula |
C22H40ClNO3 |
| InChI |
InChI=1S/C22H40ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-18-27-22(26)20-14-16-24(17-15-20)21(25)19(2)23/h19-20H,3-18H2,1-2H3 |
| InChIKey |
VFUPVFLCJKZSNZ-UHFFFAOYSA-N |
| Molecular Weight |
402.019 g/mol |
| SMILES |
CCCCCCCCCCCCCOC(C1CCN(C(=O)C(C)Cl)CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.889982 |
