| SpectraBase Spectrum ID |
CCkcYLIF7pW |
| Name |
2-(N-Acetyltolylamino)-3-(4-.beta.-cyanoethylpiperazino)-1,4-naphthoquinone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
442.200490710 u |
| Formula |
C26H26N4O3 |
| InChI |
InChI=1S/C26H26N4O3/c1-18-8-10-20(11-9-18)30(19(2)31)24-23(29-16-14-28(15-17-29)13-5-12-27)25(32)21-6-3-4-7-22(21)26(24)33/h3-4,6-11H,5,13-17H2,1-2H3 |
| InChIKey |
IUCRUWWEXXKZIT-UHFFFAOYSA-N |
| Molecular Weight |
442.519 g/mol |
| SMILES |
C12=C(C(C(=C(C2=O)N(C(C)=O)C2=CC=C(C=C2)C)N2CCN(CC2)CCC#N)=O)C=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.920606 |
