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

43
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

literature stripe

Patent stripe

patents stripe