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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.