PubChemLite - Schembl6232111 (C21H21N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21N3O5S/c1-12(2)9-10-24-16-6-4-3-5-14(16)19(26)18(21(24)27)20-22-15-8-7-13(25)11-17(15)30(28,29)23-20/h3-8,11-12,25-26H,9-10H2,1-2H3,(H,22,23)

InChIKey

SOFODHQSYAYGOB-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(7-hydroxy-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]+	428.12746	198.2
[M+Na]+	450.10940	208.3
[M-H]-	426.11290	199.3
[M+NH4]+	445.15400	206.6
[M+K]+	466.08334	201.1
[M+H-H2O]+	410.11744	189.3
[M+HCOO]-	472.11838	204.8
[M+CH3COO]-	486.13403	205.7
[M+Na-2H]-	448.09485	200.8
[M]+	427.11963	201.8
[M]-	427.12073	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.12746

198.2

[M+Na]+

450.10940

208.3

[M-H]-

426.11290

199.3

[M+NH4]+

445.15400

206.6

[M+K]+

466.08334

201.1

[M+H-H2O]+

410.11744

189.3

[M+HCOO]-

472.11838

204.8

[M+CH3COO]-

486.13403

205.7

[M+Na-2H]-

448.09485

200.8

[M]+

427.11963

201.8

[M]-

427.12073

201.8

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

Schembl6232111

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe