| SpectraBase Spectrum ID |
FMcePTyXtjU |
| Name |
1H-Cyclohepta[B]pyridine-3-carbonitrile, 4-(1,2-dihydro-1-phenyl-2-thioxo-3-pyridinyl)-2,3,4,5,6,7,8,9-octahydro-2-oxo-, trans- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
375.140533481 u |
| Formula |
C22H21N3OS |
| InChI |
InChI=1S/C22H21N3OS/c23-14-18-20(16-10-5-2-6-12-19(16)24-21(18)26)17-11-7-13-25(22(17)27)15-8-3-1-4-9-15/h1,3-4,7-9,11,13,18,20H,2,5-6,10,12H2,(H,24,26)/t18-,20-/m1/s1 |
| InChIKey |
MWLIOBMOLQQZQF-UYAOXDASSA-N |
| Molecular Weight |
375.490 g/mol |
| SMILES |
C=1(C(N(C=2C=CC=CC2)C=CC1)=S)[C@@]1([C@](C(=O)NC2=C1CCCCC2)(C#N)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.88093 |
![1H-Cyclohepta[b]pyridine-3-carbonitrile, 4-(1,2-dihydro-1-phenyl-2-thioxo-3-pyridinyl)-2,3,4,5,6,7,8,9-octahydro-2-oxo-, trans-](/api/spectrum/FMcePTyXtjU/structure.png?h=300&w=458 "1H-Cyclohepta[b]pyridine-3-carbonitrile, 4-(1,2-dihydro-1-phenyl-2-thioxo-3-pyridinyl)-2,3,4,5,6,7,8,9-octahydro-2-oxo-, trans-")
