PubChemLite - Schembl6235524 (C21H20IN3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)I)O

InChI

InChI=1S/C21H20IN3O4S/c1-12(2)9-10-25-16-6-4-3-5-14(16)19(26)18(21(25)27)20-23-15-8-7-13(22)11-17(15)30(28,29)24-20/h3-8,11-12,26H,9-10H2,1-2H3,(H,23,24)

InChIKey

MNFFKCPPTICIML-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(7-iodo-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-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]+	538.02918	198.7
[M+Na]+	560.01112	202.0
[M-H]-	536.01462	193.7
[M+NH4]+	555.05572	203.3
[M+K]+	575.98506	200.7
[M+H-H2O]+	520.01916	186.0
[M+HCOO]-	582.02010	202.1
[M+CH3COO]-	596.03575	202.5
[M+Na-2H]-	557.99657	190.6
[M]+	537.02135	199.6
[M]-	537.02245	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.02918

198.7

[M+Na]+

560.01112

202.0

[M-H]-

536.01462

193.7

[M+NH4]+

555.05572

203.3

[M+K]+

575.98506

200.7

[M+H-H2O]+

520.01916

186.0

[M+HCOO]-

582.02010

202.1

[M+CH3COO]-

596.03575

202.5

[M+Na-2H]-

557.99657

190.6

[M]+

537.02135

199.6

[M]-

537.02245

199.6

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

Schembl6235524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe