CID 513146

7-(2,5-dioxopiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C16H14FN3O5
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CC(=O)NCC3=O)F)C(=O)O
InChI
InChI=1S/C16H14FN3O5/c1-2-19-6-9(16(24)25)15(23)8-3-10(17)12(4-11(8)19)20-7-13(21)18-5-14(20)22/h3-4,6H,2,5,7H2,1H3,(H,18,21)(H,24,25)
InChIKey
PWLVWONKBVVEBL-UHFFFAOYSA-N
Compound name
7-(2,5-dioxopiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.09174 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09902 178.5
[M+Na]+ 370.08096 188.1
[M-H]- 346.08446 178.7
[M+NH4]+ 365.12556 187.3
[M+K]+ 386.05490 182.3
[M+H-H2O]+ 330.08900 168.4
[M+HCOO]- 392.08994 189.8
[M+CH3COO]- 406.10559 210.6
[M+Na-2H]- 368.06641 178.2
[M]+ 347.09119 176.1
[M]- 347.09229 176.1
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.