PubChemLite - Pyridazinone derivative, 8m (C22H21N5O5S2)

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)OCC#N

InChI

InChI=1S/C22H21N5O5S2/c1-13(2)7-9-27-22(29)18(20(28)19(25-27)16-4-3-11-33-16)21-24-15-6-5-14(32-10-8-23)12-17(15)34(30,31)26-21/h3-6,11-13,28H,7,9-10H2,1-2H3,(H,24,26)

InChIKey

WOSWZDAGSOOHJQ-UHFFFAOYSA-N

Compound name

2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile

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]+	500.10570	217.5
[M+Na]+	522.08764	229.0
[M-H]-	498.09114	219.2
[M+NH4]+	517.13224	222.3
[M+K]+	538.06158	220.5
[M+H-H2O]+	482.09568	203.3
[M+HCOO]-	544.09662	219.1
[M+CH3COO]-	558.11227	222.3
[M+Na-2H]-	520.07309	215.4
[M]+	499.09787	217.8
[M]-	499.09897	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.10570

217.5

[M+Na]+

522.08764

229.0

[M-H]-

498.09114

219.2

[M+NH4]+

517.13224

222.3

[M+K]+

538.06158

220.5

[M+H-H2O]+

482.09568

203.3

[M+HCOO]-

544.09662

219.1

[M+CH3COO]-

558.11227

222.3

[M+Na-2H]-

520.07309

215.4

[M]+

499.09787

217.8

[M]-

499.09897

217.8

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

Pyridazinone derivative, 8m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe