CID 465923

Chembl279854

Structural Information

Molecular Formula
C22H20F3N3O3
SMILES
CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F
InChI
InChI=1S/C22H20F3N3O3/c1-2-26-5-7-27(8-6-26)20-11-19-14(10-17(20)25)21(29)15(22(30)31)12-28(19)18-4-3-13(23)9-16(18)24/h3-4,9-12H,2,5-8H2,1H3,(H,30,31)
InChIKey
OCWHBDMTSZBIIF-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

431.1457 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.15298 205.3
[M+Na]+ 454.13492 214.6
[M-H]- 430.13842 206.9
[M+NH4]+ 449.17952 211.0
[M+K]+ 470.10886 206.5
[M+H-H2O]+ 414.14296 190.8
[M+HCOO]- 476.14390 214.1
[M+CH3COO]- 490.15955 211.9
[M+Na-2H]- 452.12037 202.0
[M]+ 431.14515 200.7
[M]- 431.14625 200.7
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

No patent data available for this compound.