CID 4355794

2-amino-4-(4-chlorophenyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C22H17ClN4O3
SMILES
C1CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CC=C(C=C4)Cl)C(=O)C1
InChI
InChI=1S/C22H17ClN4O3/c23-14-9-7-13(8-10-14)20-17(12-24)22(25)26(18-5-2-6-19(28)21(18)20)15-3-1-4-16(11-15)27(29)30/h1,3-4,7-11,20H,2,5-6,25H2
InChIKey
COMKBWWFRCFRIJ-UHFFFAOYSA-N
Compound name
2-amino-4-(4-chlorophenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

420.0989 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10618 199.9
[M+Na]+ 443.08812 215.1
[M+NH4]+ 438.13272 204.1
[M+K]+ 459.06206 205.3
[M-H]- 419.09162 200.2
[M+Na-2H]- 441.07357 204.1
[M]+ 420.09835 201.6
[M]- 420.09945 201.6
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.