PubChemLite - Chembl439511 (C22H20FN3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)CN1C2=C(C=C(C=C2)F)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O

InChI

InChI=1S/C22H20FN3O5S/c1-22(2,3)17(27)11-26-15-9-8-12(23)10-13(15)19(28)18(21(26)29)20-24-14-6-4-5-7-16(14)32(30,31)25-20/h4-10,28H,11H2,1-3H3,(H,24,25)

InChIKey

ZPKMKJSCLPHGRV-UHFFFAOYSA-N

Compound name

1-(3,3-dimethyl-2-oxobutyl)-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one

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]+	458.11806	206.8
[M+Na]+	480.10000	217.5
[M-H]-	456.10350	208.0
[M+NH4]+	475.14460	214.6
[M+K]+	496.07394	210.5
[M+H-H2O]+	440.10804	197.2
[M+HCOO]-	502.10898	212.0
[M+CH3COO]-	516.12463	228.5
[M+Na-2H]-	478.08545	209.9
[M]+	457.11023	210.2
[M]-	457.11133	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.11806

206.8

[M+Na]+

480.10000

217.5

[M-H]-

456.10350

208.0

[M+NH4]+

475.14460

214.6

[M+K]+

496.07394

210.5

[M+H-H2O]+

440.10804

197.2

[M+HCOO]-

502.10898

212.0

[M+CH3COO]-

516.12463

228.5

[M+Na-2H]-

478.08545

209.9

[M]+

457.11023

210.2

[M]-

457.11133

210.2

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

Chembl439511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe