PubChemLite - Schembl2836167 (C22H23FN2O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3CC3)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C22H23FN2O5S/c1-24-22(26)20-16-10-19(29-12-13-4-5-13)17(25(2)31(3,27)28)11-18(16)30-21(20)14-6-8-15(23)9-7-14/h6-11,13H,4-5,12H2,1-3H3,(H,24,26)

InChIKey

XLPVZJHZRBARDX-UHFFFAOYSA-N

Compound name

5-(cyclopropylmethoxy)-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]+	447.13844	195.2
[M+Na]+	469.12038	204.7
[M-H]-	445.12388	207.4
[M+NH4]+	464.16498	201.9
[M+K]+	485.09432	201.1
[M+H-H2O]+	429.12842	187.4
[M+HCOO]-	491.12936	213.2
[M+CH3COO]-	505.14501	237.1
[M+Na-2H]-	467.10583	197.0
[M]+	446.13061	206.4
[M]-	446.13171	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.13844

195.2

[M+Na]+

469.12038

204.7

[M-H]-

445.12388

207.4

[M+NH4]+

464.16498

201.9

[M+K]+

485.09432

201.1

[M+H-H2O]+

429.12842

187.4

[M+HCOO]-

491.12936

213.2

[M+CH3COO]-

505.14501

237.1

[M+Na-2H]-

467.10583

197.0

[M]+

446.13061

206.4

[M]-

446.13171

206.4

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

Schembl2836167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe