SpectraBase Spectrum ID |
8AjyFkatc21 |
Name |
Propionitrile, 3-(2,3,3A,4,5,6(1H)-hexahydro-8-tert-butyl-cyclopenta[D,E][3,11]-phenanthrolin-3-yl)- |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
321.220497881 u |
Formula |
C21H27N3 |
InChI |
InChI=1S/C21H27N3/c1-21(2,3)17-6-8-18-16(14-17)13-15-5-7-19-20(15)24(18)12-11-23(19)10-4-9-22/h6,8,14,19H,4-5,7,10-13H2,1-3H3 |
InChIKey |
ULOPUYGWMQWMGL-UHFFFAOYSA-N |
Molecular Weight |
321.468 g/mol |
SMILES |
C12=CC=C(C(C)(C)C)C=C2CC2=C3N1CCN(C3CC2)CCC#N |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.901738 |