CID 4100941

156496-75-2

Structural Information

Molecular Formula
C24H22ClN3O
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC=C3)N)C#N)C4=CC=C(C=C4)Cl)C(=O)C1)C
InChI
InChI=1S/C24H22ClN3O/c1-24(2)12-19-22(20(29)13-24)21(15-8-10-16(25)11-9-15)18(14-26)23(27)28(19)17-6-4-3-5-7-17/h3-11,21H,12-13,27H2,1-2H3
InChIKey
ILGGICXWSVGUIV-UHFFFAOYSA-N
Compound name
2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.14514 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15242 204.1
[M+Na]+ 426.13436 216.5
[M-H]- 402.13786 210.5
[M+NH4]+ 421.17896 215.6
[M+K]+ 442.10830 204.3
[M+H-H2O]+ 386.14240 188.5
[M+HCOO]- 448.14334 213.6
[M+CH3COO]- 462.15899 211.5
[M+Na-2H]- 424.11981 203.3
[M]+ 403.14459 198.0
[M]- 403.14569 198.0
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.