CID 465945

Chembl274980

Structural Information

Molecular Formula
C19H22FN3O3
SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CCC4)F
InChI
InChI=1S/C19H22FN3O3/c1-11-9-22(6-5-21-11)17-8-16-13(7-15(17)20)18(24)14(19(25)26)10-23(16)12-3-2-4-12/h7-8,10-12,21H,2-6,9H2,1H3,(H,25,26)
InChIKey
QJUDJDZTLHAGPS-UHFFFAOYSA-N
Compound name
1-cyclobutyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

359.16452 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17180 187.5
[M+Na]+ 382.15374 192.8
[M-H]- 358.15724 189.1
[M+NH4]+ 377.19834 189.1
[M+K]+ 398.12768 189.7
[M+H-H2O]+ 342.16178 170.7
[M+HCOO]- 404.16272 195.3
[M+CH3COO]- 418.17837 215.7
[M+Na-2H]- 380.13919 185.1
[M]+ 359.16397 189.7
[M]- 359.16507 189.7
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.