PubChemLite - Chembl254163 (C23H18FN5O6S3)

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)C5=CC=CS5)O

InChI

InChI=1S/C23H18FN5O6S3/c1-37(32,33)27-15-8-9-16-18(11-15)38(34,35)28-22(25-16)19-21(30)20(17-3-2-10-36-17)26-29(23(19)31)12-13-4-6-14(24)7-5-13/h2-11,27,30H,12H2,1H3,(H,25,28)

InChIKey

SIRVFLHRTOQLKW-UHFFFAOYSA-N

Compound name

N-[3-[2-[(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]+	576.04762	223.5
[M+Na]+	598.02956	234.1
[M-H]-	574.03306	227.7
[M+NH4]+	593.07416	225.7
[M+K]+	614.00350	223.9
[M+H-H2O]+	558.03760	216.2
[M+HCOO]-	620.03854	224.0
[M+CH3COO]-	634.05419	228.5
[M+Na-2H]-	596.01501	228.1
[M]+	575.03979	226.6
[M]-	575.04089	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.04762

223.5

[M+Na]+

598.02956

234.1

[M-H]-

574.03306

227.7

[M+NH4]+

593.07416

225.7

[M+K]+

614.00350

223.9

[M+H-H2O]+

558.03760

216.2

[M+HCOO]-

620.03854

224.0

[M+CH3COO]-

634.05419

228.5

[M+Na-2H]-

596.01501

228.1

[M]+

575.03979

226.6

[M]-

575.04089

226.6

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

Chembl254163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe