PubChemLite - Chembl253964 (C21H22N4O6S3)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)C

InChI

InChI=1S/C21H22N4O6S3/c1-12(2)8-9-25-21(27)17(19(26)18(23-25)15-5-4-10-32-15)20-22-14-7-6-13(33(3,28)29)11-16(14)34(30,31)24-20/h4-7,10-12,26H,8-9H2,1-3H3,(H,22,24)

InChIKey

FDZYGDHUNQLBNP-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(3-methylbutyl)-4-(7-methylsulfonyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-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]+	523.07738	214.0
[M+Na]+	545.05932	223.8
[M-H]-	521.06282	216.3
[M+NH4]+	540.10392	218.8
[M+K]+	561.03326	215.2
[M+H-H2O]+	505.06736	208.8
[M+HCOO]-	567.06830	212.7
[M+CH3COO]-	581.08395	233.6
[M+Na-2H]-	543.04477	215.8
[M]+	522.06955	219.3
[M]-	522.07065	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.07738

214.0

[M+Na]+

545.05932

223.8

[M-H]-

521.06282

216.3

[M+NH4]+

540.10392

218.8

[M+K]+

561.03326

215.2

[M+H-H2O]+

505.06736

208.8

[M+HCOO]-

567.06830

212.7

[M+CH3COO]-

581.08395

233.6

[M+Na-2H]-

543.04477

215.8

[M]+

522.06955

219.3

[M]-

522.07065

219.3

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

Chembl253964

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe