CID 5276971

Schembl1043768

Structural Information

Molecular Formula
C22H17Cl2N3O3
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCN4C=CN=C4
InChI
InChI=1S/C22H17Cl2N3O3/c23-18-3-1-2-15(20(18)24)10-14-4-5-19-16(11-14)21(28)17(22(29)30)12-27(19)9-8-26-7-6-25-13-26/h1-7,11-13H,8-10H2,(H,29,30)
InChIKey
CQEQLHDOLABNJW-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

441.0647 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.07198 200.5
[M+Na]+ 464.05392 212.5
[M-H]- 440.05742 206.3
[M+NH4]+ 459.09852 209.3
[M+K]+ 480.02786 203.6
[M+H-H2O]+ 424.06196 190.1
[M+HCOO]- 486.06290 209.6
[M+CH3COO]- 500.07855 209.6
[M+Na-2H]- 462.03937 200.5
[M]+ 441.06415 208.2
[M]- 441.06525 208.2
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

patents stripe