PubChemLite - Schembl6232243 (C21H20BrN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20BrN3O4S/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

XVJGAEOYIBAACH-UHFFFAOYSA-N

Compound name

3-(7-bromo-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-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]+	490.04308	191.9
[M+Na]+	512.02502	204.7
[M-H]-	488.02852	196.9
[M+NH4]+	507.06962	202.9
[M+K]+	527.99896	190.8
[M+H-H2O]+	472.03306	190.2
[M+HCOO]-	534.03400	198.5
[M+CH3COO]-	548.04965	202.0
[M+Na-2H]-	510.01047	196.5
[M]+	489.03525	214.2
[M]-	489.03635	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.04308

191.9

[M+Na]+

512.02502

204.7

[M-H]-

488.02852

196.9

[M+NH4]+

507.06962

202.9

[M+K]+

527.99896

190.8

[M+H-H2O]+

472.03306

190.2

[M+HCOO]-

534.03400

198.5

[M+CH3COO]-

548.04965

202.0

[M+Na-2H]-

510.01047

196.5

[M]+

489.03525

214.2

[M]-

489.03635

214.2

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

Schembl6232243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe