CID 170454211

1-ethyl-6-fluoro-5-hydroxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C16H18FN3O4
SMILES
CCN1C=C(C(=O)C2=C(C(=C(C=C21)N3CCNCC3)F)O)C(=O)O
InChI
InChI=1S/C16H18FN3O4/c1-2-19-8-9(16(23)24)14(21)12-10(19)7-11(13(17)15(12)22)20-5-3-18-4-6-20/h7-8,18,22H,2-6H2,1H3,(H,23,24)
InChIKey
BETBNBFYSKPHLG-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-5-hydroxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.12814 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.135416 178.6
[M+Na]+ 358.117358 186.6
[M-H]- 334.120864 177.1
[M+NH4]+ 353.161963 187.3
[M+K]+ 374.091298 180.5
[M+H-H2O]+ 318.125400 168.7
[M+HCOO]- 380.126341 188.0
[M+CH3COO]- 394.141991 206.1
[M+Na-2H]- 356.102806 178.4
[M]+ 335.12759142 174.0
[M]- 335.12868858 174.0
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.