PubChemLite - Schembl2840405 (C22H23FN2O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OC)C3CCN(C3)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C22H23FN2O5S/c1-24-22(26)20-17-11-18(29-2)16(14-8-9-25(12-14)31(3,27)28)10-19(17)30-21(20)13-4-6-15(23)7-5-13/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,24,26)

InChIKey

BHXBHHXFZPGJHU-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-methoxy-N-methyl-6-(1-methylsulfonylpyrrolidin-3-yl)-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	204.5
[M+Na]+	469.12038	213.9
[M-H]-	445.12388	215.0
[M+NH4]+	464.16498	216.3
[M+K]+	485.09432	210.5
[M+H-H2O]+	429.12842	197.5
[M+HCOO]-	491.12936	219.4
[M+CH3COO]-	505.14501	230.1
[M+Na-2H]-	467.10583	202.6
[M]+	446.13061	211.2
[M]-	446.13171	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.13844

204.5

[M+Na]+

469.12038

213.9

[M-H]-

445.12388

215.0

[M+NH4]+

464.16498

216.3

[M+K]+

485.09432

210.5

[M+H-H2O]+

429.12842

197.5

[M+HCOO]-

491.12936

219.4

[M+CH3COO]-

505.14501

230.1

[M+Na-2H]-

467.10583

202.6

[M]+

446.13061

211.2

[M]-

446.13171

211.2

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

Schembl2840405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe