CID 478692

Chembl41438

Structural Information

Molecular Formula
C21H13Cl2N3O2
SMILES
C1=CC2=C(C=C1C3=CC=NC=C3)N(C=C(C2=O)C(=O)N)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H13Cl2N3O2/c22-17-4-2-14(10-18(17)23)26-11-16(21(24)28)20(27)15-3-1-13(9-19(15)26)12-5-7-25-8-6-12/h1-11H,(H2,24,28)
InChIKey
HFUTZQRGENVBDQ-UHFFFAOYSA-N
Compound name
1-(3,4-dichlorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

409.03848 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.04576 193.3
[M+Na]+ 432.02770 204.9
[M-H]- 408.03120 200.6
[M+NH4]+ 427.07230 202.9
[M+K]+ 448.00164 196.2
[M+H-H2O]+ 392.03574 183.0
[M+HCOO]- 454.03668 203.7
[M+CH3COO]- 468.05233 202.9
[M+Na-2H]- 430.01315 195.9
[M]+ 409.03793 197.2
[M]- 409.03903 197.2
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