CID 5277062

Chembl559903

Structural Information

Molecular Formula
C19H14Cl3NO4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2Cl)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C19H14Cl3NO4/c20-14-3-1-2-10(17(14)22)6-11-7-12-16(8-15(11)21)23(4-5-24)9-13(18(12)25)19(26)27/h1-3,7-9,24H,4-6H2,(H,26,27)
InChIKey
VACAAOPFMOFFDX-UHFFFAOYSA-N
Compound name
7-chloro-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

24
Patents

424.99884 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.00612 186.6
[M+Na]+ 447.98806 198.4
[M-H]- 423.99156 189.6
[M+NH4]+ 443.03266 197.4
[M+K]+ 463.96200 190.7
[M+H-H2O]+ 407.99610 180.8
[M+HCOO]- 469.99704 190.0
[M+CH3COO]- 484.01269 221.0
[M+Na-2H]- 445.97351 186.6
[M]+ 424.99829 193.6
[M]- 424.99939 193.6
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