PubChemLite - Chembl253963 (C21H17N5O6S4)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CC4=CSC=C4)C5=CC=CS5)O

InChI

InChI=1S/C21H17N5O6S4/c1-35(29,30)24-13-4-5-14-16(9-13)36(31,32)25-20(22-14)17-19(27)18(15-3-2-7-34-15)23-26(21(17)28)10-12-6-8-33-11-12/h2-9,11,24,27H,10H2,1H3,(H,22,25)

InChIKey

KEDAXDZKUGISOU-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-(thiophen-3-ylmethyl)pyridazin-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]+	564.01344	221.9
[M+Na]+	585.99538	233.8
[M-H]-	561.99888	227.2
[M+NH4]+	581.03998	226.8
[M+K]+	601.96932	223.3
[M+H-H2O]+	546.00342	219.2
[M+HCOO]-	608.00436	221.8
[M+CH3COO]-	622.02001	227.6
[M+Na-2H]-	583.98083	227.4
[M]+	563.00561	225.7
[M]-	563.00671	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.01344

221.9

[M+Na]+

585.99538

233.8

[M-H]-

561.99888

227.2

[M+NH4]+

581.03998

226.8

[M+K]+

601.96932

223.3

[M+H-H2O]+

546.00342

219.2

[M+HCOO]-

608.00436

221.8

[M+CH3COO]-

622.02001

227.6

[M+Na-2H]-

583.98083

227.4

[M]+

563.00561

225.7

[M]-

563.00671

225.7

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

Chembl253963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe