CID 3053837

3-quinolinecarboxylic acid, 1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(4-(2-propenyl)-1-piperazinyl)-

Structural Information

Molecular Formula
C19H22FN3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC=C)F)C(=O)O
InChI
InChI=1S/C19H22FN3O3/c1-3-5-21-6-8-23(9-7-21)17-11-16-13(10-15(17)20)18(24)14(19(25)26)12-22(16)4-2/h3,10-12H,1,4-9H2,2H3,(H,25,26)
InChIKey
OSDRKMWARPAEMG-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-4-oxo-7-(4-prop-2-enylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

359.16452 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17180 187.1
[M+Na]+ 382.15374 195.1
[M-H]- 358.15724 187.7
[M+NH4]+ 377.19834 196.2
[M+K]+ 398.12768 188.5
[M+H-H2O]+ 342.16178 176.1
[M+HCOO]- 404.16272 198.4
[M+CH3COO]- 418.17837 216.3
[M+Na-2H]- 380.13919 186.1
[M]+ 359.16397 184.9
[M]- 359.16507 184.9
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

patents stripe