PubChemLite - Pyridazinone derivative, 8q (C22H23N5O5S2)

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)NC(=O)C

InChI

InChI=1S/C22H23N5O5S2/c1-12(2)8-9-27-22(30)18(20(29)19(25-27)16-5-4-10-33-16)21-24-15-7-6-14(23-13(3)28)11-17(15)34(31,32)26-21/h4-7,10-12,29H,8-9H2,1-3H3,(H,23,28)(H,24,26)

InChIKey

VEKCNOHKVUYBCZ-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]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]+	502.12135	210.3
[M+Na]+	524.10329	219.3
[M-H]-	500.10679	213.8
[M+NH4]+	519.14789	215.8
[M+K]+	540.07723	211.6
[M+H-H2O]+	484.11133	203.2
[M+HCOO]-	546.11227	214.8
[M+CH3COO]-	560.12792	216.7
[M+Na-2H]-	522.08874	209.7
[M]+	501.11352	215.3
[M]-	501.11462	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.12135

210.3

[M+Na]+

524.10329

219.3

[M-H]-

500.10679

213.8

[M+NH4]+

519.14789

215.8

[M+K]+

540.07723

211.6

[M+H-H2O]+

484.11133

203.2

[M+HCOO]-

546.11227

214.8

[M+CH3COO]-

560.12792

216.7

[M+Na-2H]-

522.08874

209.7

[M]+

501.11352

215.3

[M]-

501.11462

215.3

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

Pyridazinone derivative, 8q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe