CID 10452125

Chembl379664

Structural Information

Molecular Formula
C19H15ClFNO4
SMILES
C1=CC(=C(C(=C1)Cl)F)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C19H15ClFNO4/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
YZIAZOQBKIGPGH-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

31
Patents

375.06735 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.07463 182.0
[M+Na]+ 398.05657 192.9
[M-H]- 374.06007 185.2
[M+NH4]+ 393.10117 193.8
[M+K]+ 414.03051 185.6
[M+H-H2O]+ 358.06461 173.5
[M+HCOO]- 420.06555 194.5
[M+CH3COO]- 434.08120 213.9
[M+Na-2H]- 396.04202 183.4
[M]+ 375.06680 185.9
[M]- 375.06790 185.9
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