PubChemLite - Pyridazinone derivative, 8p (C24H25N5O5S2)

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)NC(=O)C5CC5

InChI

InChI=1S/C24H25N5O5S2/c1-13(2)9-10-29-24(32)19(21(30)20(27-29)17-4-3-11-35-17)22-26-16-8-7-15(25-23(31)14-5-6-14)12-18(16)36(33,34)28-22/h3-4,7-8,11-14,30H,5-6,9-10H2,1-2H3,(H,25,31)(H,26,28)

InChIKey

ZNUGNSBMHVCALB-UHFFFAOYSA-N

Compound name

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

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]+	528.13698	214.3
[M+Na]+	550.11892	223.3
[M-H]-	526.12242	219.9
[M+NH4]+	545.16352	214.2
[M+K]+	566.09286	214.3
[M+H-H2O]+	510.12696	208.3
[M+HCOO]-	572.12790	218.9
[M+CH3COO]-	586.14355	219.7
[M+Na-2H]-	548.10437	213.0
[M]+	527.12915	220.8
[M]-	527.13025	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.13698

214.3

[M+Na]+

550.11892

223.3

[M-H]-

526.12242

219.9

[M+NH4]+

545.16352

214.2

[M+K]+

566.09286

214.3

[M+H-H2O]+

510.12696

208.3

[M+HCOO]-

572.12790

218.9

[M+CH3COO]-

586.14355

219.7

[M+Na-2H]-

548.10437

213.0

[M]+

527.12915

220.8

[M]-

527.13025

220.8

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

Pyridazinone derivative, 8p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe