PubChemLite - Schembl6686481 (C23H20ClFN4O6S)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C3=C(C=C(C=C3)F)C(=C(C2=O)C4=NS(=O)(=O)C5=C(C=CC(=C5N4)Cl)OCC(=O)N)O

InChI

InChI=1S/C23H20ClFN4O6S/c24-14-4-6-16(35-10-17(26)30)21-19(14)27-22(28-36(21,33)34)18-20(31)13-9-12(25)3-5-15(13)29(23(18)32)8-7-11-1-2-11/h3-6,9,11,31H,1-2,7-8,10H2,(H2,26,30)(H,27,28)

InChIKey

GGQFTJRLUAYSCP-UHFFFAOYSA-N

Compound name

2-[[5-chloro-3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-8-yl]oxy]acetamide

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]+	535.08492	215.6
[M+Na]+	557.06686	226.9
[M-H]-	533.07036	219.0
[M+NH4]+	552.11146	216.1
[M+K]+	573.04080	218.1
[M+H-H2O]+	517.07490	207.4
[M+HCOO]-	579.07584	218.6
[M+CH3COO]-	593.09149	221.3
[M+Na-2H]-	555.05231	216.1
[M]+	534.07709	223.8
[M]-	534.07819	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.08492

215.6

[M+Na]+

557.06686

226.9

[M-H]-

533.07036

219.0

[M+NH4]+

552.11146

216.1

[M+K]+

573.04080

218.1

[M+H-H2O]+

517.07490

207.4

[M+HCOO]-

579.07584

218.6

[M+CH3COO]-

593.09149

221.3

[M+Na-2H]-

555.05231

216.1

[M]+

534.07709

223.8

[M]-

534.07819

223.8

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

Schembl6686481

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe