CID 5277066

6-[(3-chloro-2-fluoro-phenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C20H14ClF4NO4
SMILES
C1=CC(=C(C(=C1)Cl)F)CC2=CC3=C(C(=C2)C(F)(F)F)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C20H14ClF4NO4/c21-15-3-1-2-11(16(15)22)6-10-7-12-17(14(8-10)20(23,24)25)26(4-5-27)9-13(18(12)28)19(29)30/h1-3,7-9,27H,4-6H2,(H,29,30)
InChIKey
GJDPQQJUFFHBPK-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

443.05475 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.06203 196.1
[M+Na]+ 466.04397 208.0
[M-H]- 442.04747 195.7
[M+NH4]+ 461.08857 205.2
[M+K]+ 482.01791 199.8
[M+H-H2O]+ 426.05201 185.2
[M+HCOO]- 488.05295 203.3
[M+CH3COO]- 502.06860 225.9
[M+Na-2H]- 464.02942 195.5
[M]+ 443.05420 196.9
[M]- 443.05530 196.9
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