CID 125312812

1-ethyl-6-fluoro-7-(1-oxidopiperazin-1-ium-1-yl)-4-oxoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C16H18FN3O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)[N+]3(CCNCC3)[O-])F)C(=O)O
InChI
InChI=1S/C16H18FN3O4/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20(24)5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
InChIKey
CDVLNQFJLUPSOF-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-7-(1-oxidopiperazin-1-ium-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.12814 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.135416 174.5
[M+Na]+ 358.117358 181.7
[M-H]- 334.120864 172.9
[M+NH4]+ 353.161963 184.7
[M+K]+ 374.091298 170.8
[M+H-H2O]+ 318.125400 169.4
[M+HCOO]- 380.126341 184.3
[M+CH3COO]- 394.141991 195.4
[M+Na-2H]- 356.102806 179.0
[M]+ 335.12759142 167.1
[M]- 335.12868858 167.1
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.