CID 3433699

2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C22H16ClF3N4O
SMILES
C1CC2=C(C(C(=C(N2C3=C(C=CC(=C3)C(F)(F)F)Cl)N)C#N)C4=CN=CC=C4)C(=O)C1
InChI
InChI=1S/C22H16ClF3N4O/c23-15-7-6-13(22(24,25)26)9-17(15)30-16-4-1-5-18(31)20(16)19(14(10-27)21(30)28)12-3-2-8-29-11-12/h2-3,6-9,11,19H,1,4-5,28H2
InChIKey
BPMRYKIRUVXVDG-UHFFFAOYSA-N
Compound name
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-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

444.09647 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.10375 203.1
[M+Na]+ 467.08569 215.1
[M+NH4]+ 462.13029 204.9
[M+K]+ 483.05963 203.9
[M-H]- 443.08919 196.9
[M+Na-2H]- 465.07114 205.1
[M]+ 444.09592 202.4
[M]- 444.09702 202.4
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.