| SpectraBase Spectrum ID |
1cBbc2bNCf1 |
| Name |
2-Amino-5,6,7,8,9,10-hexahydro-4-(p-methoxyphenyl)benzocyclooctene-1,3-dicarbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
331.168462307 u |
| Formula |
C21H21N3O |
| InChI |
InChI=1S/C21H21N3O/c1-25-15-10-8-14(9-11-15)20-17-7-5-3-2-4-6-16(17)18(12-22)21(24)19(20)13-23/h8-11H,2-7,24H2,1H3 |
| InChIKey |
ZWDOFQPVQPGJAQ-UHFFFAOYSA-N |
| SMILES |
NC=1C(=C(C=2CCCCCCC2C1C#N)C1=CC=C(C=C1)OC)C#N |
| Spectrum/Structure Validation Score (Raman) |
0.973994 |
