PubChemLite - Pyridazinone derivative, 8d (C22H23N5O6S2)

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)OCC(=O)N

InChI

InChI=1S/C22H23N5O6S2/c1-12(2)7-8-27-22(30)18(20(29)19(25-27)15-4-3-9-34-15)21-24-14-6-5-13(33-11-17(23)28)10-16(14)35(31,32)26-21/h3-6,9-10,12,29H,7-8,11H2,1-2H3,(H2,23,28)(H,24,26)

InChIKey

RTKMTDWQRLTCGR-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]acetamide

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]+	518.11623	212.4
[M+Na]+	540.09817	220.6
[M-H]-	516.10167	215.2
[M+NH4]+	535.14277	216.7
[M+K]+	556.07211	213.6
[M+H-H2O]+	500.10621	205.2
[M+HCOO]-	562.10715	216.4
[M+CH3COO]-	576.12280	238.4
[M+Na-2H]-	538.08362	211.6
[M]+	517.10840	217.8
[M]-	517.10950	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.11623

212.4

[M+Na]+

540.09817

220.6

[M-H]-

516.10167

215.2

[M+NH4]+

535.14277

216.7

[M+K]+

556.07211

213.6

[M+H-H2O]+

500.10621

205.2

[M+HCOO]-

562.10715

216.4

[M+CH3COO]-

576.12280

238.4

[M+Na-2H]-

538.08362

211.6

[M]+

517.10840

217.8

[M]-

517.10950

217.8

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

Pyridazinone derivative, 8d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe