CID 5277063

Chembl554504

Structural Information

Molecular Formula
C20H14Cl2F3NO4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2C(F)(F)F)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C20H14Cl2F3NO4/c21-15-3-1-2-10(17(15)22)6-11-7-12-16(8-14(11)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
DNZIJGPLYCYKQP-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

459.0252 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.03248 195.8
[M+Na]+ 482.01442 208.0
[M-H]- 458.01792 196.3
[M+NH4]+ 477.05902 205.1
[M+K]+ 497.98836 199.5
[M+H-H2O]+ 442.02246 186.8
[M+HCOO]- 504.02340 199.5
[M+CH3COO]- 518.03905 227.0
[M+Na-2H]- 479.99987 195.5
[M]+ 459.02465 199.4
[M]- 459.02575 199.4
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