PubChemLite - Pyridazinone derivative, 8f (C24H27N5O6S2)

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(C)(C)C(=O)N

InChI

InChI=1S/C24H27N5O6S2/c1-13(2)9-10-29-22(31)18(20(30)19(27-29)16-6-5-11-36-16)21-26-15-8-7-14(35-24(3,4)23(25)32)12-17(15)37(33,34)28-21/h5-8,11-13,30H,9-10H2,1-4H3,(H2,25,32)(H,26,28)

InChIKey

YKGKSPOZZNTTRL-UHFFFAOYSA-N

Compound name

2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanamide

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]+	546.14754	222.1
[M+Na]+	568.12948	229.4
[M-H]-	544.13298	224.7
[M+NH4]+	563.17408	225.2
[M+K]+	584.10342	223.0
[M+H-H2O]+	528.13752	215.4
[M+HCOO]-	590.13846	223.9
[M+CH3COO]-	604.15411	244.3
[M+Na-2H]-	566.11493	222.1
[M]+	545.13971	227.6
[M]-	545.14081	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.14754

222.1

[M+Na]+

568.12948

229.4

[M-H]-

544.13298

224.7

[M+NH4]+

563.17408

225.2

[M+K]+

584.10342

223.0

[M+H-H2O]+

528.13752

215.4

[M+HCOO]-

590.13846

223.9

[M+CH3COO]-

604.15411

244.3

[M+Na-2H]-

566.11493

222.1

[M]+

545.13971

227.6

[M]-

545.14081

227.6

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

Pyridazinone derivative, 8f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe