CID 4554213

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

Structural Information

Molecular Formula
C24H19ClF3N3O2
SMILES
COC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=CC(=C4)C(F)(F)F)Cl)N)C#N
InChI
InChI=1S/C24H19ClF3N3O2/c1-33-15-8-5-13(6-9-15)21-16(12-29)23(30)31(18-3-2-4-20(32)22(18)21)19-11-14(24(26,27)28)7-10-17(19)25/h5-11,21H,2-4,30H2,1H3
InChIKey
CUOAHTVMZVYWRK-UHFFFAOYSA-N
Compound name
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.1118 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.11908 214.3
[M+Na]+ 496.10102 225.9
[M-H]- 472.10452 216.9
[M+NH4]+ 491.14562 221.3
[M+K]+ 512.07496 215.0
[M+H-H2O]+ 456.10906 196.3
[M+HCOO]- 518.11000 219.5
[M+CH3COO]- 532.12565 245.1
[M+Na-2H]- 494.08647 211.3
[M]+ 473.11125 206.1
[M]- 473.11235 206.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.