PubChemLite - Pyridazinone derivative, 8j (C25H28N6O6S2)

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(=O)N5CCNC5

InChI

InChI=1S/C25H28N6O6S2/c1-15(2)7-9-31-25(34)21(23(33)22(28-31)18-4-3-11-38-18)24-27-17-6-5-16(12-19(17)39(35,36)29-24)37-13-20(32)30-10-8-26-14-30/h3-6,11-12,15,26,33H,7-10,13-14H2,1-2H3,(H,27,29)

InChIKey

QGKHAMASPRFXAJ-UHFFFAOYSA-N

Compound name

5-hydroxy-4-[7-(2-imidazolidin-1-yl-2-oxoethoxy)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-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]+	573.15848	222.9
[M+Na]+	595.14042	230.2
[M-H]-	571.14392	226.3
[M+NH4]+	590.18502	224.3
[M+K]+	611.11436	223.3
[M+H-H2O]+	555.14846	216.8
[M+HCOO]-	617.14940	222.3
[M+CH3COO]-	631.16505	227.2
[M+Na-2H]-	593.12587	218.0
[M]+	572.15065	226.5
[M]-	572.15175	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.15848

222.9

[M+Na]+

595.14042

230.2

[M-H]-

571.14392

226.3

[M+NH4]+

590.18502

224.3

[M+K]+

611.11436

223.3

[M+H-H2O]+

555.14846

216.8

[M+HCOO]-

617.14940

222.3

[M+CH3COO]-

631.16505

227.2

[M+Na-2H]-

593.12587

218.0

[M]+

572.15065

226.5

[M]-

572.15175

226.5

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

Pyridazinone derivative, 8j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe