CID 4542073

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

Structural Information

Molecular Formula
C23H16ClF3N4O3
SMILES
C1CC2=C(C(C(=C(N2C3=C(C=CC(=C3)C(F)(F)F)Cl)N)C#N)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)C1
InChI
InChI=1S/C23H16ClF3N4O3/c24-16-8-7-13(23(25,26)27)10-18(16)30-17-5-2-6-19(32)21(17)20(15(11-28)22(30)29)12-3-1-4-14(9-12)31(33)34/h1,3-4,7-10,20H,2,5-6,29H2
InChIKey
LHVRPUGAYUAZIP-UHFFFAOYSA-N
Compound name
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.0863 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.09358 219.1
[M+Na]+ 511.07552 228.2
[M-H]- 487.07902 221.1
[M+NH4]+ 506.12012 224.0
[M+K]+ 527.04946 214.4
[M+H-H2O]+ 471.08356 205.0
[M+HCOO]- 533.08450 224.9
[M+CH3COO]- 547.10015 241.7
[M+Na-2H]- 509.06097 218.1
[M]+ 488.08575 208.1
[M]- 488.08685 208.1
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.