CID 478694

Chembl289741

Structural Information

Molecular Formula
C22H15Cl2N3O2
SMILES
C1=CC(=C(C=C1CN2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N)Cl)Cl
InChI
InChI=1S/C22H15Cl2N3O2/c23-18-4-1-13(9-19(18)24)11-27-12-17(22(25)29)21(28)16-3-2-15(10-20(16)27)14-5-7-26-8-6-14/h1-10,12H,11H2,(H2,25,29)
InChIKey
ZXUIVHUSLQAEHH-UHFFFAOYSA-N
Compound name
1-[(3,4-dichlorophenyl)methyl]-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

423.05414 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.06142 197.7
[M+Na]+ 446.04336 208.8
[M-H]- 422.04686 204.8
[M+NH4]+ 441.08796 206.7
[M+K]+ 462.01730 199.9
[M+H-H2O]+ 406.05140 187.2
[M+HCOO]- 468.05234 207.7
[M+CH3COO]- 482.06799 206.8
[M+Na-2H]- 444.02881 199.7
[M]+ 423.05359 201.9
[M]- 423.05469 201.9
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

patents stripe