PubChemLite - Pyridazinone derivative, 8a (C21H22N4O5S2)

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)OC

InChI

InChI=1S/C21H22N4O5S2/c1-12(2)8-9-25-21(27)17(19(26)18(23-25)15-5-4-10-31-15)20-22-14-7-6-13(30-3)11-16(14)32(28,29)24-20/h4-7,10-12,26H,8-9H2,1-3H3,(H,22,24)

InChIKey

WDUGRIUDFIWVLZ-UHFFFAOYSA-N

Compound name

5-hydroxy-4-(7-methoxy-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]+	475.11043	204.8
[M+Na]+	497.09237	215.4
[M-H]-	473.09587	208.5
[M+NH4]+	492.13697	212.0
[M+K]+	513.06631	207.8
[M+H-H2O]+	457.10041	197.6
[M+HCOO]-	519.10135	209.6
[M+CH3COO]-	533.11700	212.3
[M+Na-2H]-	495.07782	203.8
[M]+	474.10260	211.4
[M]-	474.10370	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.11043

204.8

[M+Na]+

497.09237

215.4

[M-H]-

473.09587

208.5

[M+NH4]+

492.13697

212.0

[M+K]+

513.06631

207.8

[M+H-H2O]+

457.10041

197.6

[M+HCOO]-

519.10135

209.6

[M+CH3COO]-

533.11700

212.3

[M+Na-2H]-

495.07782

203.8

[M]+

474.10260

211.4

[M]-

474.10370

211.4

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

Pyridazinone derivative, 8a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe