CID 475909

Chembl105388

Structural Information

Molecular Formula
C22H20F2N4O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCN(CC4)C5=CC=CC=N5)F)C(=O)O
InChI
InChI=1S/C22H20F2N4O3/c23-16-11-14-19(28(13-4-5-13)12-15(21(14)29)22(30)31)18(24)20(16)27-9-7-26(8-10-27)17-3-1-2-6-25-17/h1-3,6,11-13H,4-5,7-10H2,(H,30,31)
InChIKey
MQVIRKXWEZGJTB-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.15036 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15764 210.5
[M+Na]+ 449.13958 220.2
[M-H]- 425.14308 214.7
[M+NH4]+ 444.18418 210.2
[M+K]+ 465.11352 210.6
[M+H-H2O]+ 409.14762 196.5
[M+HCOO]- 471.14856 219.9
[M+CH3COO]- 485.16421 216.0
[M+Na-2H]- 447.12503 208.0
[M]+ 426.14981 207.8
[M]- 426.15091 207.8
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.