PubChemLite - Pyridazinone derivative, 8w (C21H19N5O4S2)

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)C#N

InChI

InChI=1S/C21H19N5O4S2/c1-12(2)7-8-26-21(28)17(19(27)18(24-26)15-4-3-9-31-15)20-23-14-6-5-13(11-22)10-16(14)32(29,30)25-20/h3-6,9-10,12,27H,7-8H2,1-2H3,(H,23,25)

InChIKey

HQMUNBZPLSZDOD-UHFFFAOYSA-N

Compound name

3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-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]+	470.09514	212.6
[M+Na]+	492.07708	225.1
[M-H]-	468.08058	214.6
[M+NH4]+	487.12168	218.8
[M+K]+	508.05102	216.0
[M+H-H2O]+	452.08512	198.6
[M+HCOO]-	514.08606	214.4
[M+CH3COO]-	528.10171	218.1
[M+Na-2H]-	490.06253	210.3
[M]+	469.08731	211.6
[M]-	469.08841	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.09514

212.6

[M+Na]+

492.07708

225.1

[M-H]-

468.08058

214.6

[M+NH4]+

487.12168

218.8

[M+K]+

508.05102

216.0

[M+H-H2O]+

452.08512

198.6

[M+HCOO]-

514.08606

214.4

[M+CH3COO]-

528.10171

218.1

[M+Na-2H]-

490.06253

210.3

[M]+

469.08731

211.6

[M]-

469.08841

211.6

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

Pyridazinone derivative, 8w

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe