CID 511573

7-{4-[(4-chlorophenyl)carbonyl]piperazin-1-yl}-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C23H21ClFN3O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=O)C4=CC=C(C=C4)Cl)F)C(=O)O
InChI
InChI=1S/C23H21ClFN3O4/c1-2-26-13-17(23(31)32)21(29)16-11-18(25)20(12-19(16)26)27-7-9-28(10-8-27)22(30)14-3-5-15(24)6-4-14/h3-6,11-13H,2,7-10H2,1H3,(H,31,32)
InChIKey
RDKYAGMDYHNAPR-UHFFFAOYSA-N
Compound name
7-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

457.12045 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.12773 206.4
[M+Na]+ 480.10967 214.7
[M-H]- 456.11317 210.2
[M+NH4]+ 475.15427 211.7
[M+K]+ 496.08361 207.2
[M+H-H2O]+ 440.11771 194.2
[M+HCOO]- 502.11865 212.1
[M+CH3COO]- 516.13430 231.6
[M+Na-2H]- 478.09512 203.8
[M]+ 457.11990 206.4
[M]- 457.12100 206.4
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.