CID 71314873

1-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazine 1-oxide

Structural Information

Molecular Formula
C17H18FN3O4
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)[N+]4(CCNCC4)[O-])F)C(=O)O
InChI
InChI=1S/C17H18FN3O4/c18-13-7-11-14(8-15(13)21(25)5-3-19-4-6-21)20(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
InChIKey
RJFMBBVUVUPLHA-UHFFFAOYSA-N
Compound name
1-cyclopropyl-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

347.12814 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.135416 177.6
[M+Na]+ 370.117358 185.9
[M-H]- 346.120864 179.4
[M+NH4]+ 365.161963 182.6
[M+K]+ 386.091298 174.1
[M+H-H2O]+ 330.125400 172.5
[M+HCOO]- 392.126341 187.6
[M+CH3COO]- 406.141991 199.7
[M+Na-2H]- 368.102806 181.5
[M]+ 347.12759142 171.8
[M]- 347.12868858 171.8
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.