PubChemLite - Schembl6233186 (C22H20N4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20N4O4S/c1-13(2)9-10-26-17-6-4-3-5-15(17)20(27)19(22(26)28)21-24-16-8-7-14(12-23)11-18(16)31(29,30)25-21/h3-8,11,13,27H,9-10H2,1-2H3,(H,24,25)

InChIKey

QMWMFZOYOVNOKO-UHFFFAOYSA-N

Compound name

3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-carbonitrile

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]+	437.12778	208.1
[M+Na]+	459.10972	220.5
[M-H]-	435.11322	208.9
[M+NH4]+	454.15432	215.5
[M+K]+	475.08366	210.7
[M+H-H2O]+	419.11776	192.7
[M+HCOO]-	481.11870	212.9
[M+CH3COO]-	495.13435	213.9
[M+Na-2H]-	457.09517	209.1
[M]+	436.11995	206.1
[M]-	436.12105	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.12778

208.1

[M+Na]+

459.10972

220.5

[M-H]-

435.11322

208.9

[M+NH4]+

454.15432

215.5

[M+K]+

475.08366

210.7

[M+H-H2O]+

419.11776

192.7

[M+HCOO]-

481.11870

212.9

[M+CH3COO]-

495.13435

213.9

[M+Na-2H]-

457.09517

209.1

[M]+

436.11995

206.1

[M]-

436.12105

206.1

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

Schembl6233186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe