PubChemLite - Pyridazinone derivative, 8k (C25H28N4O7S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C)OC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CCC(C)C)C4=CC=CS4)O

InChI

InChI=1S/C25H28N4O7S2/c1-5-35-25(32)15(4)36-16-8-9-17-19(13-16)38(33,34)28-23(26-17)20-22(30)21(18-7-6-12-37-18)27-29(24(20)31)11-10-14(2)3/h6-9,12-15,30H,5,10-11H2,1-4H3,(H,26,28)

InChIKey

MMGONUHDKHYILM-UHFFFAOYSA-N

Compound name

ethyl 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]propanoate

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]+	561.14723	222.5
[M+Na]+	583.12917	229.4
[M-H]-	559.13267	225.4
[M+NH4]+	578.17377	225.4
[M+K]+	599.10311	223.8
[M+H-H2O]+	543.13721	215.2
[M+HCOO]-	605.13815	224.4
[M+CH3COO]-	619.15380	244.1
[M+Na-2H]-	581.11462	219.9
[M]+	560.13940	231.1
[M]-	560.14050	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.14723

222.5

[M+Na]+

583.12917

229.4

[M-H]-

559.13267

225.4

[M+NH4]+

578.17377

225.4

[M+K]+

599.10311

223.8

[M+H-H2O]+

543.13721

215.2

[M+HCOO]-

605.13815

224.4

[M+CH3COO]-

619.15380

244.1

[M+Na-2H]-

581.11462

219.9

[M]+

560.13940

231.1

[M]-

560.14050

231.1

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

Pyridazinone derivative, 8k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe