PubChemLite - 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}oxy)acetamide (C21H22N6O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CN=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N

InChI

InChI=1S/C21H22N6O6S2/c1-11(2)5-6-27-21(30)17(19(29)18(25-27)14-8-23-10-34-14)20-24-13-4-3-12(33-9-16(22)28)7-15(13)35(31,32)26-20/h3-4,7-8,10-11,29H,5-6,9H2,1-2H3,(H2,22,28)(H,24,26)

InChIKey

BHOZAPTZGMCFHG-UHFFFAOYSA-N

Compound name

2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)pyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	519.11153	211.2
[M+Na]+	541.09347	220.0
[M-H]-	517.09697	213.2
[M+NH4]+	536.13807	214.2
[M+K]+	557.06741	212.8
[M+H-H2O]+	501.10151	204.1
[M+HCOO]-	563.10245	214.5
[M+CH3COO]-	577.11810	216.9
[M+Na-2H]-	539.07892	210.8
[M]+	518.10370	216.8
[M]-	518.10480	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.11153

211.2

[M+Na]+

541.09347

220.0

[M-H]-

517.09697

213.2

[M+NH4]+

536.13807

214.2

[M+K]+

557.06741

212.8

[M+H-H2O]+

501.10151

204.1

[M+HCOO]-

563.10245

214.5

[M+CH3COO]-

577.11810

216.9

[M+Na-2H]-

539.07892

210.8

[M]+

518.10370

216.8

[M]-

518.10480

216.8

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

2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}oxy)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe