PubChemLite - Pyridazinone derivative, 8b (C20H20N4O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=CC=CC=C4N3

InChI

InChI=1S/C20H20N4O4S2/c1-12(2)9-10-24-20(26)16(18(25)17(22-24)14-7-5-11-29-14)19-21-13-6-3-4-8-15(13)30(27,28)23-19/h3-8,11-12,25H,9-10H2,1-2H3,(H,21,23)

InChIKey

SVLHDHVYVKADRI-UHFFFAOYSA-N

Compound name

4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-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]+	445.09988	198.1
[M+Na]+	467.08182	209.1
[M-H]-	443.08532	201.8
[M+NH4]+	462.12642	206.5
[M+K]+	483.05576	200.8
[M+H-H2O]+	427.08986	190.9
[M+HCOO]-	489.09080	203.2
[M+CH3COO]-	503.10645	206.0
[M+Na-2H]-	465.06727	197.7
[M]+	444.09205	202.7
[M]-	444.09315	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.09988

198.1

[M+Na]+

467.08182

209.1

[M-H]-

443.08532

201.8

[M+NH4]+

462.12642

206.5

[M+K]+

483.05576

200.8

[M+H-H2O]+

427.08986

190.9

[M+HCOO]-

489.09080

203.2

[M+CH3COO]-

503.10645

206.0

[M+Na-2H]-

465.06727

197.7

[M]+

444.09205

202.7

[M]-

444.09315

202.7

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

Pyridazinone derivative, 8b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe