PubChemLite - Temafloxacin (C21H18F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)

InChIKey

QKDHBVNJCZBTMR-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-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]+	418.13732	200.4
[M+Na]+	440.11926	211.7
[M+NH4]+	435.16386	203.4
[M+K]+	456.09320	205.7
[M-H]-	416.12276	199.4
[M+Na-2H]-	438.10471	203.2
[M]+	417.12949	201.3
[M]-	417.13059	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.13732

200.4

[M+Na]+

440.11926

211.7

[M+NH4]+

435.16386

203.4

[M+K]+

456.09320

205.7

[M-H]-

416.12276

199.4

[M+Na-2H]-

438.10471

203.2

[M]+

417.12949

201.3

[M]-

417.13059

201.3

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

Temafloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe