PubChemLite - Schembl2865577 (C22H20FN5O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20FN5O6S2/c1-24-21(30)19-14-8-17(33-10-18(29)26-22-27-25-11-35-22)15(28(2)36(3,31)32)9-16(14)34-20(19)12-4-6-13(23)7-5-12/h4-9,11H,10H2,1-3H3,(H,24,30)(H,26,27,29)

InChIKey

HAEBXLQHRQPEBP-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3,4-thiadiazol-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]+	534.09118	221.6
[M+Na]+	556.07312	229.2
[M-H]-	532.07662	231.8
[M+NH4]+	551.11772	228.1
[M+K]+	572.04706	226.7
[M+H-H2O]+	516.08116	213.8
[M+HCOO]-	578.08210	234.5
[M+CH3COO]-	592.09775	249.2
[M+Na-2H]-	554.05857	223.2
[M]+	533.08335	231.6
[M]-	533.08445	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.09118

221.6

[M+Na]+

556.07312

229.2

[M-H]-

532.07662

231.8

[M+NH4]+

551.11772

228.1

[M+K]+

572.04706

226.7

[M+H-H2O]+

516.08116

213.8

[M+HCOO]-

578.08210

234.5

[M+CH3COO]-

592.09775

249.2

[M+Na-2H]-

554.05857

223.2

[M]+

533.08335

231.6

[M]-

533.08445

231.6

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

Schembl2865577

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe