PubChemLite - Schembl2845136 (C23H21FN4O6S2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC(=O)NC3=NC=CS3)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H21FN4O6S2/c1-25-22(30)20-15-10-18(33-12-19(29)27-23-26-8-9-35-23)16(28(2)36(3,31)32)11-17(15)34-21(20)13-4-6-14(24)7-5-13/h4-11H,12H2,1-3H3,(H,25,30)(H,26,27,29)

InChIKey

GIOZABPDRDNTOD-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-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]+	533.09598	223.4
[M+Na]+	555.07792	230.5
[M-H]-	531.08142	234.4
[M+NH4]+	550.12252	231.1
[M+K]+	571.05186	228.1
[M+H-H2O]+	515.08596	215.8
[M+HCOO]-	577.08690	237.0
[M+CH3COO]-	591.10255	249.4
[M+Na-2H]-	553.06337	224.5
[M]+	532.08815	233.3
[M]-	532.08925	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.09598

223.4

[M+Na]+

555.07792

230.5

[M-H]-

531.08142

234.4

[M+NH4]+

550.12252

231.1

[M+K]+

571.05186

228.1

[M+H-H2O]+

515.08596

215.8

[M+HCOO]-

577.08690

237.0

[M+CH3COO]-

591.10255

249.4

[M+Na-2H]-

553.06337

224.5

[M]+

532.08815

233.3

[M]-

532.08925

233.3

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

Schembl2845136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe