SpectraBase Spectrum ID |
2XRsTdX1npE |
Name |
Heptadec-9-en-1-ol, nicotinate |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
359.282429433 u |
Formula |
C23H37NO2 |
InChI |
InChI=1S/C23H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-23(25)22-18-17-19-24-21-22/h8-9,17-19,21H,2-7,10-16,20H2,1H3/b9-8+ |
InChIKey |
RRRMKMYFMBKOSK-CMDGGOBGSA-N |
Molecular Weight |
359.554 g/mol |
SMILES |
C1=CN=CC(=C1)C(=O)OCCCCCCCC\C=C\CCCCCCC |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.97552 |