CID 170455504

1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[2-(2-oxoethylamino)propylamino]quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H18F3N3O4
SMILES
CC(CNC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C3=C(C=C(C=C3)F)F)F)NCC=O
InChI
InChI=1S/C21H18F3N3O4/c1-11(25-4-5-28)9-26-17-8-19-13(7-15(17)23)20(29)14(21(30)31)10-27(19)18-3-2-12(22)6-16(18)24/h2-3,5-8,10-11,25-26H,4,9H2,1H3,(H,30,31)
InChIKey
PWQQBKZUKZSCCA-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[2-(2-oxoethylamino)propylamino]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.12494 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.132216 199.3
[M+Na]+ 456.114158 207.9
[M-H]- 432.117664 201.0
[M+NH4]+ 451.158763 207.4
[M+K]+ 472.088098 201.9
[M+H-H2O]+ 416.122200 187.0
[M+HCOO]- 478.123141 215.9
[M+CH3COO]- 492.138791 236.0
[M+Na-2H]- 454.099606 198.4
[M]+ 433.12439142 198.7
[M]- 433.12548858 198.7
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.