PubChemLite - Pyridazinone derivative, 8l (C23H24N4O7S2)

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(=O)O

InChI

InChI=1S/C23H24N4O7S2/c1-12(2)8-9-27-22(29)18(20(28)19(25-27)16-5-4-10-35-16)21-24-15-7-6-14(34-13(3)23(30)31)11-17(15)36(32,33)26-21/h4-7,10-13,28H,8-9H2,1-3H3,(H,24,26)(H,30,31)

InChIKey

IEEAWQAQKWONPT-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]propanoic acid

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]+	533.11592	214.2
[M+Na]+	555.09786	221.5
[M-H]-	531.10136	216.2
[M+NH4]+	550.14246	217.5
[M+K]+	571.07180	215.6
[M+H-H2O]+	515.10590	207.7
[M+HCOO]-	577.10684	215.3
[M+CH3COO]-	591.12249	237.5
[M+Na-2H]-	553.08331	212.2
[M]+	532.10809	220.8
[M]-	532.10919	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.11592

214.2

[M+Na]+

555.09786

221.5

[M-H]-

531.10136

216.2

[M+NH4]+

550.14246

217.5

[M+K]+

571.07180

215.6

[M+H-H2O]+

515.10590

207.7

[M+HCOO]-

577.10684

215.3

[M+CH3COO]-

591.12249

237.5

[M+Na-2H]-

553.08331

212.2

[M]+

532.10809

220.8

[M]-

532.10919

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, 8l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe