CID 5004991

2-amino-1-(3-chloro-2-methylphenyl)-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C23H19ClN4O3
SMILES
CC1=C(C=CC=C1Cl)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)CCC3
InChI
InChI=1S/C23H19ClN4O3/c1-13-17(24)4-2-5-18(13)27-19-6-3-7-20(29)22(19)21(16(12-25)23(27)26)14-8-10-15(11-9-14)28(30)31/h2,4-5,8-11,21H,3,6-7,26H2,1H3
InChIKey
KISMNGKKEOOJAK-UHFFFAOYSA-N
Compound name
2-amino-1-(3-chloro-2-methylphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.11456 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12184 213.6
[M+Na]+ 457.10378 222.5
[M-H]- 433.10728 219.1
[M+NH4]+ 452.14838 220.6
[M+K]+ 473.07772 208.9
[M+H-H2O]+ 417.11182 201.5
[M+HCOO]- 479.11276 223.4
[M+CH3COO]- 493.12841 235.0
[M+Na-2H]- 455.08923 212.7
[M]+ 434.11401 205.7
[M]- 434.11511 205.7
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.