CID 3463973

2-amino-1-(3,4-dichlorophenyl)-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C21H16Cl2N4O
SMILES
C1CC2=C(C(C(=C(N2C3=CC(=C(C=C3)Cl)Cl)N)C#N)C4=CN=CC=C4)C(=O)C1
InChI
InChI=1S/C21H16Cl2N4O/c22-15-7-6-13(9-16(15)23)27-17-4-1-5-18(28)20(17)19(14(10-24)21(27)25)12-3-2-8-26-11-12/h2-3,6-9,11,19H,1,4-5,25H2
InChIKey
QRTBBZWUXIBFLP-UHFFFAOYSA-N
Compound name
2-amino-1-(3,4-dichlorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

410.07013 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.07741 196.9
[M+Na]+ 433.05935 213.2
[M+NH4]+ 428.10395 201.8
[M+K]+ 449.03329 200.2
[M-H]- 409.06285 196.1
[M+Na-2H]- 431.04480 201.9
[M]+ 410.06958 198.9
[M]- 410.07068 198.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.