CID 3964678

311324-62-6

Structural Information

Molecular Formula
C24H23ClN4O
SMILES
CC1=C(C=CC=C1Cl)N2C3=C(C(C(=C2N)C#N)C4=CN=CC=C4)C(=O)CC(C3)(C)C
InChI
InChI=1S/C24H23ClN4O/c1-14-17(25)7-4-8-18(14)29-19-10-24(2,3)11-20(30)22(19)21(16(12-26)23(29)27)15-6-5-9-28-13-15/h4-9,13,21H,10-11,27H2,1-3H3
InChIKey
GCJGYDXOCKWUFH-UHFFFAOYSA-N
Compound name
2-amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

418.15604 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16332 206.3
[M+Na]+ 441.14526 218.8
[M-H]- 417.14876 211.4
[M+NH4]+ 436.18986 216.1
[M+K]+ 457.11920 207.2
[M+H-H2O]+ 401.15330 189.7
[M+HCOO]- 463.15424 214.4
[M+CH3COO]- 477.16989 213.2
[M+Na-2H]- 439.13071 205.0
[M]+ 418.15549 200.8
[M]- 418.15659 200.8
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.