CID 482685

Chembl308762

Structural Information

Molecular Formula
C20H18F2N4O3
SMILES
C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)N)F)F
InChI
InChI=1S/C20H18F2N4O3/c21-14-7-11(23)1-2-16(14)26-10-13(20(28)29)19(27)12-8-15(22)18(9-17(12)26)25-5-3-24-4-6-25/h1-2,7-10,24H,3-6,23H2,(H,28,29)
InChIKey
MZRFLZHSPOOCJV-UHFFFAOYSA-N
Compound name
1-(4-amino-2-fluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

400.1347 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14198 196.1
[M+Na]+ 423.12392 204.2
[M-H]- 399.12742 197.4
[M+NH4]+ 418.16852 201.8
[M+K]+ 439.09786 196.0
[M+H-H2O]+ 383.13196 183.3
[M+HCOO]- 445.13290 205.9
[M+CH3COO]- 459.14855 202.6
[M+Na-2H]- 421.10937 194.9
[M]+ 400.13415 188.5
[M]- 400.13525 188.5
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.