PubChemLite - Pyridazinone derivative, 8r (C24H25N5O5S2)

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)N5CCCC5=O

InChI

InChI=1S/C24H25N5O5S2/c1-14(2)9-11-29-24(32)20(22(31)21(26-29)17-5-4-12-35-17)23-25-16-8-7-15(28-10-3-6-19(28)30)13-18(16)36(33,34)27-23/h4-5,7-8,12-14,31H,3,6,9-11H2,1-2H3,(H,25,27)

InChIKey

CYMNTYAOQAKOCP-UHFFFAOYSA-N

Compound name

4-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-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]+	528.13698	218.2
[M+Na]+	550.11892	228.1
[M-H]-	526.12242	224.3
[M+NH4]+	545.16352	223.6
[M+K]+	566.09286	220.5
[M+H-H2O]+	510.12696	211.7
[M+HCOO]-	572.12790	221.0
[M+CH3COO]-	586.14355	224.5
[M+Na-2H]-	548.10437	212.9
[M]+	527.12915	222.3
[M]-	527.13025	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.13698

218.2

[M+Na]+

550.11892

228.1

[M-H]-

526.12242

224.3

[M+NH4]+

545.16352

223.6

[M+K]+

566.09286

220.5

[M+H-H2O]+

510.12696

211.7

[M+HCOO]-

572.12790

221.0

[M+CH3COO]-

586.14355

224.5

[M+Na-2H]-

548.10437

212.9

[M]+

527.12915

222.3

[M]-

527.13025

222.3

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

Pyridazinone derivative, 8r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe