CID 134898

Pefloxacin n-oxide

Structural Information

Molecular Formula
C17H20FN3O4
SMILES
CC[N+]1(C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O)[O-]
InChI
InChI=1S/C17H20FN3O4/c1-3-21(25)10-12(17(23)24)16(22)11-8-13(18)14(9-15(11)21)20-6-4-19(2)5-7-20/h8-10H,3-7H2,1-2H3,(H,23,24)
InChIKey
LJTKAUAKTFMWRP-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-4-oxoquinolin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

349.1438 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.15108 179.9
[M+Na]+ 372.13302 187.1
[M-H]- 348.13652 179.4
[M+NH4]+ 367.17762 190.4
[M+K]+ 388.10696 177.0
[M+H-H2O]+ 332.14106 174.6
[M+HCOO]- 394.14200 189.4
[M+CH3COO]- 408.15765 202.3
[M+Na-2H]- 370.11847 182.7
[M]+ 349.14325 173.6
[M]- 349.14435 173.6
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

patents stripe