PubChemLite - Cetefloxacin (C20H16F3N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F)N

InChI

InChI=1S/C20H16F3N3O3/c1-9-15(24)8-25(9)18-6-17-11(5-14(18)23)19(27)12(20(28)29)7-26(17)16-3-2-10(21)4-13(16)22/h2-7,9,15H,8,24H2,1H3,(H,28,29)/t9-,15+/m0/s1

InChIKey

LTDOHCZUKCZDEQ-BJOHPYRUSA-N

Compound name

7-[(2S,3R)-3-amino-2-methylazetidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	404.12166	200.8
[M+Na]+	426.10360	210.5
[M-H]-	402.10710	203.9
[M+NH4]+	421.14820	202.9
[M+K]+	442.07754	206.9
[M+H-H2O]+	386.11164	182.3
[M+HCOO]-	448.11258	213.0
[M+CH3COO]-	462.12823	230.5
[M+Na-2H]-	424.08905	196.7
[M]+	403.11383	206.2
[M]-	403.11493	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.12166

200.8

[M+Na]+

426.10360

210.5

[M-H]-

402.10710

203.9

[M+NH4]+

421.14820

202.9

[M+K]+

442.07754

206.9

[M+H-H2O]+

386.11164

182.3

[M+HCOO]-

448.11258

213.0

[M+CH3COO]-

462.12823

230.5

[M+Na-2H]-

424.08905

196.7

[M]+

403.11383

206.2

[M]-

403.11493

206.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cetefloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe