PubChemLite - Chembl256323 (C23H17ClFN5O6S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H17ClFN5O6S3/c1-38(33,34)28-13-5-7-16-18(10-13)39(35,36)29-22(26-16)19-21(31)20(17-3-2-8-37-17)27-30(23(19)32)11-12-4-6-15(25)14(24)9-12/h2-10,28,31H,11H2,1H3,(H,26,29)

InChIKey

PTNQQJNGMZZCLE-UHFFFAOYSA-N

Compound name

N-[3-[2-[(3-chloro-4-fluorophenyl)methyl]-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]+	610.00862	226.2
[M+Na]+	631.99056	237.5
[M-H]-	607.99406	231.1
[M+NH4]+	627.03516	228.3
[M+K]+	647.96450	227.5
[M+H-H2O]+	591.99860	219.9
[M+HCOO]-	653.99954	222.6
[M+CH3COO]-	668.01519	231.3
[M+Na-2H]-	629.97601	230.3
[M]+	609.00079	231.8
[M]-	609.00189	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.00862

226.2

[M+Na]+

631.99056

237.5

[M-H]-

607.99406

231.1

[M+NH4]+

627.03516

228.3

[M+K]+

647.96450

227.5

[M+H-H2O]+

591.99860

219.9

[M+HCOO]-

653.99954

222.6

[M+CH3COO]-

668.01519

231.3

[M+Na-2H]-

629.97601

230.3

[M]+

609.00079

231.8

[M]-

609.00189

231.8

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

Chembl256323

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe