PubChemLite - Chembl252799 (C24H19N5O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C(=O)C(=C(C(=N2)C3=CC=CS3)O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)OCC(=O)N

InChI

InChI=1S/C24H19N5O6S2/c25-19(30)13-35-15-8-9-16-18(11-15)37(33,34)28-23(26-16)20-22(31)21(17-7-4-10-36-17)27-29(24(20)32)12-14-5-2-1-3-6-14/h1-11,31H,12-13H2,(H2,25,30)(H,26,28)

InChIKey

JTIYDGSNOOVPPN-UHFFFAOYSA-N

Compound name

2-[[3-(2-benzyl-5-hydroxy-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]+	538.08498	217.0
[M+Na]+	560.06692	226.3
[M-H]-	536.07042	223.1
[M+NH4]+	555.11152	220.0
[M+K]+	576.04086	218.1
[M+H-H2O]+	520.07496	208.5
[M+HCOO]-	582.07590	222.9
[M+CH3COO]-	596.09155	223.0
[M+Na-2H]-	558.05237	218.4
[M]+	537.07715	221.1
[M]-	537.07825	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.08498

217.0

[M+Na]+

560.06692

226.3

[M-H]-

536.07042

223.1

[M+NH4]+

555.11152

220.0

[M+K]+

576.04086

218.1

[M+H-H2O]+

520.07496

208.5

[M+HCOO]-

582.07590

222.9

[M+CH3COO]-

596.09155

223.0

[M+Na-2H]-

558.05237

218.4

[M]+

537.07715

221.1

[M]-

537.07825

221.1

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

Chembl252799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe