PubChemLite - Schembl2867121 (C21H18ClFN4O5S2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OC3=NC(=NS3)CCl)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C21H18ClFN4O5S2/c1-24-20(28)18-13-8-16(32-21-25-17(10-22)26-33-21)14(27(2)34(3,29)30)9-15(13)31-19(18)11-4-6-12(23)7-5-11/h4-9H,10H2,1-3H3,(H,24,28)

InChIKey

GOTUWJYJDNOCDX-UHFFFAOYSA-N

Compound name

5-[[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]oxy]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

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]+	525.04638	220.1
[M+Na]+	547.02832	231.2
[M-H]-	523.03182	231.2
[M+NH4]+	542.07292	229.0
[M+K]+	563.00226	227.1
[M+H-H2O]+	507.03636	213.5
[M+HCOO]-	569.03730	228.7
[M+CH3COO]-	583.05295	243.9
[M+Na-2H]-	545.01377	219.8
[M]+	524.03855	233.1
[M]-	524.03965	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.04638

220.1

[M+Na]+

547.02832

231.2

[M-H]-

523.03182

231.2

[M+NH4]+

542.07292

229.0

[M+K]+

563.00226

227.1

[M+H-H2O]+

507.03636

213.5

[M+HCOO]-

569.03730

228.7

[M+CH3COO]-

583.05295

243.9

[M+Na-2H]-

545.01377

219.8

[M]+

524.03855

233.1

[M]-

524.03965

233.1

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

Schembl2867121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe