CID 5276968

Chembl550893

Structural Information

Molecular Formula
C19H15Cl2NO4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C19H15Cl2NO4/c20-15-3-1-2-12(17(15)21)8-11-4-5-16-13(9-11)18(24)14(19(25)26)10-22(16)6-7-23/h1-5,9-10,23H,6-8H2,(H,25,26)
InChIKey
JZCZZGZHZXJOHY-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

391.0378 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.04508 183.2
[M+Na]+ 414.02702 194.4
[M-H]- 390.03052 187.1
[M+NH4]+ 409.07162 194.9
[M+K]+ 430.00096 186.7
[M+H-H2O]+ 374.03506 176.5
[M+HCOO]- 436.03600 191.8
[M+CH3COO]- 450.05165 215.3
[M+Na-2H]- 412.01247 184.7
[M]+ 391.03725 189.5
[M]- 391.03835 189.5
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