PubChemLite - Pyridazinone derivative, 8v (C22H22N4O5S2)

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)C(=O)C

InChI

InChI=1S/C22H22N4O5S2/c1-12(2)8-9-26-22(29)18(20(28)19(24-26)16-5-4-10-32-16)21-23-15-7-6-14(13(3)27)11-17(15)33(30,31)25-21/h4-7,10-12,28H,8-9H2,1-3H3,(H,23,25)

InChIKey

UWKJBHGCJWYBBF-UHFFFAOYSA-N

Compound name

4-(7-acetyl-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]+	487.11043	207.7
[M+Na]+	509.09237	217.6
[M-H]-	485.09587	211.3
[M+NH4]+	504.13697	214.1
[M+K]+	525.06631	210.0
[M+H-H2O]+	469.10041	200.7
[M+HCOO]-	531.10135	211.3
[M+CH3COO]-	545.11700	214.6
[M+Na-2H]-	507.07782	205.6
[M]+	486.10260	213.4
[M]-	486.10370	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.11043

207.7

[M+Na]+

509.09237

217.6

[M-H]-

485.09587

211.3

[M+NH4]+

504.13697

214.1

[M+K]+

525.06631

210.0

[M+H-H2O]+

469.10041

200.7

[M+HCOO]-

531.10135

211.3

[M+CH3COO]-

545.11700

214.6

[M+Na-2H]-

507.07782

205.6

[M]+

486.10260

213.4

[M]-

486.10370

213.4

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

Pyridazinone derivative, 8v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe