CID 156268

7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H20FN3O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=O)C)F)C(=O)O
InChI
InChI=1S/C18H20FN3O4/c1-3-20-10-13(18(25)26)17(24)12-8-14(19)16(9-15(12)20)22-6-4-21(5-7-22)11(2)23/h8-10H,3-7H2,1-2H3,(H,25,26)
InChIKey
HBULVPCEMFKAOE-UHFFFAOYSA-N
Compound name
7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

27
Patents

361.1438 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15108 184.7
[M+Na]+ 384.13302 192.7
[M-H]- 360.13652 185.6
[M+NH4]+ 379.17762 193.5
[M+K]+ 400.10696 187.7
[M+H-H2O]+ 344.14106 174.1
[M+HCOO]- 406.14200 195.6
[M+CH3COO]- 420.15765 215.9
[M+Na-2H]- 382.11847 183.3
[M]+ 361.14325 182.9
[M]- 361.14435 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.