SpectraBase Spectrum ID |
CxglzZ35Lf5 |
Name |
25E-nb-3-F Acetyl derivative |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
359.189671861 u |
Formula |
C21H26FNO3 |
InChI |
InChI=1S/C21H26FNO3/c1-5-17-12-21(26-4)18(13-20(17)25-3)9-10-23(15(2)24)14-16-7-6-8-19(22)11-16/h6-8,11-13H,5,9-10,14H2,1-4H3 |
InChIKey |
MZBYRFJVNOLXQS-UHFFFAOYSA-N |
Molecular Weight |
359.441 g/mol |
SMILES |
C1=C(C(=CC(=C1CC)OC)CCN(CC=1C=C(C=CC1)F)C(C)=O)OC |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.883952 |