PubChemLite - Chembl403641 (C20H19N5O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CC4CC4)C5=CC=CS5)O

InChI

InChI=1S/C20H19N5O6S3/c1-33(28,29)23-12-6-7-13-15(9-12)34(30,31)24-19(21-13)16-18(26)17(14-3-2-8-32-14)22-25(20(16)27)10-11-4-5-11/h2-3,6-9,11,23,26H,4-5,10H2,1H3,(H,21,24)

InChIKey

KGTAUSJCFNTOSO-UHFFFAOYSA-N

Compound name

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

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]+	522.05702	210.3
[M+Na]+	544.03896	220.8
[M-H]-	520.04246	214.9
[M+NH4]+	539.08356	210.5
[M+K]+	560.01290	210.7
[M+H-H2O]+	504.04700	206.1
[M+HCOO]-	566.04794	211.9
[M+CH3COO]-	580.06359	215.7
[M+Na-2H]-	542.02441	214.3
[M]+	521.04919	216.0
[M]-	521.05029	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.05702

210.3

[M+Na]+

544.03896

220.8

[M-H]-

520.04246

214.9

[M+NH4]+

539.08356

210.5

[M+K]+

560.01290

210.7

[M+H-H2O]+

504.04700

206.1

[M+HCOO]-

566.04794

211.9

[M+CH3COO]-

580.06359

215.7

[M+Na-2H]-

542.02441

214.3

[M]+

521.04919

216.0

[M]-

521.05029

216.0

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

Chembl403641

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe