CID 461436

Pd 109073

Structural Information

Molecular Formula
C21H21FN4O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=CC=CC=N4)F)C(=O)O
InChI
InChI=1S/C21H21FN4O3/c1-2-24-13-15(21(28)29)20(27)14-11-16(22)18(12-17(14)24)25-7-9-26(10-8-25)19-5-3-4-6-23-19/h3-6,11-13H,2,7-10H2,1H3,(H,28,29)
InChIKey
FOLAVFDSRFEMGI-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

396.15976 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16704 197.9
[M+Na]+ 419.14898 205.7
[M-H]- 395.15248 200.3
[M+NH4]+ 414.19358 203.2
[M+K]+ 435.12292 198.2
[M+H-H2O]+ 379.15702 184.3
[M+HCOO]- 441.15796 207.9
[M+CH3COO]- 455.17361 204.7
[M+Na-2H]- 417.13443 198.0
[M]+ 396.15921 194.6
[M]- 396.16031 194.6
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.