PubChemLite - Pyridazinone derivative, 8n (C23H25N5O5S2)

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)CCC(=O)N

InChI

InChI=1S/C23H25N5O5S2/c1-13(2)9-10-28-23(31)19(21(30)20(26-28)16-4-3-11-34-16)22-25-15-7-5-14(6-8-18(24)29)12-17(15)35(32,33)27-22/h3-5,7,11-13,30H,6,8-10H2,1-2H3,(H2,24,29)(H,25,27)

InChIKey

FAAJUDKQXJTOOD-UHFFFAOYSA-N

Compound name

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

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]+	516.13698	213.9
[M+Na]+	538.11892	222.2
[M-H]-	514.12242	216.6
[M+NH4]+	533.16352	218.5
[M+K]+	554.09286	214.2
[M+H-H2O]+	498.12696	206.7
[M+HCOO]-	560.12790	217.4
[M+CH3COO]-	574.14355	219.6
[M+Na-2H]-	536.10437	212.1
[M]+	515.12915	218.3
[M]-	515.13025	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.13698

213.9

[M+Na]+

538.11892

222.2

[M-H]-

514.12242

216.6

[M+NH4]+

533.16352

218.5

[M+K]+

554.09286

214.2

[M+H-H2O]+

498.12696

206.7

[M+HCOO]-

560.12790

217.4

[M+CH3COO]-

574.14355

219.6

[M+Na-2H]-

536.10437

212.1

[M]+

515.12915

218.3

[M]-

515.13025

218.3

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

Pyridazinone derivative, 8n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe