PubChemLite - Schembl2841673 (C22H20FN3O5S2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CSC=N3)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C22H20FN3O5S2/c1-24-22(27)20-16-8-19(30-10-15-11-32-12-25-15)17(26(2)33(3,28)29)9-18(16)31-21(20)13-4-6-14(23)7-5-13/h4-9,11-12H,10H2,1-3H3,(H,24,27)

InChIKey

IKOQMLSDWQPBAX-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1,3-thiazol-4-ylmethoxy)-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]+	490.09014	214.5
[M+Na]+	512.07208	224.0
[M-H]-	488.07558	226.0
[M+NH4]+	507.11668	224.9
[M+K]+	528.04602	220.7
[M+H-H2O]+	472.08012	207.3
[M+HCOO]-	534.08106	228.4
[M+CH3COO]-	548.09671	239.6
[M+Na-2H]-	510.05753	214.8
[M]+	489.08231	224.9
[M]-	489.08341	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.09014

214.5

[M+Na]+

512.07208

224.0

[M-H]-

488.07558

226.0

[M+NH4]+

507.11668

224.9

[M+K]+

528.04602

220.7

[M+H-H2O]+

472.08012

207.3

[M+HCOO]-

534.08106

228.4

[M+CH3COO]-

548.09671

239.6

[M+Na-2H]-

510.05753

214.8

[M]+

489.08231

224.9

[M]-

489.08341

224.9

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

Schembl2841673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe