CID 170455415

Pefloxacine_met012

Structural Information

Molecular Formula
C16H18FN3O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)NCCNCC=O)F)C(=O)O
InChI
InChI=1S/C16H18FN3O4/c1-2-20-9-11(16(23)24)15(22)10-7-12(17)13(8-14(10)20)19-4-3-18-5-6-21/h6-9,18-19H,2-5H2,1H3,(H,23,24)
InChIKey
OYZFNHQCCXKPGB-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-4-oxo-7-[2-(2-oxoethylamino)ethylamino]quinoline-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 174.4
[M+Na]+ 358.117358 182.6
[M-H]- 334.120864 175.3
[M+NH4]+ 353.161963 186.9
[M+K]+ 374.091298 178.1
[M+H-H2O]+ 318.125400 165.4
[M+HCOO]- 380.126341 194.8
[M+CH3COO]- 394.141991 216.1
[M+Na-2H]- 356.102806 177.4
[M]+ 335.12759142 176.6
[M]- 335.12868858 176.6
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.