PubChemLite - Schembl2837385 (C22H23FN2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC4CC4)NS(=O)(=O)C

InChI

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

InChIKey

SGTNOMZUQDNYLI-UHFFFAOYSA-N

Compound name

N-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-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	192.9
[M+Na]+	469.12038	202.0
[M-H]-	445.12388	203.8
[M+NH4]+	464.16498	199.1
[M+K]+	485.09432	197.7
[M+H-H2O]+	429.12842	185.5
[M+HCOO]-	491.12936	209.6
[M+CH3COO]-	505.14501	235.1
[M+Na-2H]-	467.10583	194.7
[M]+	446.13061	202.6
[M]-	446.13171	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.13844

192.9

[M+Na]+

469.12038

202.0

[M-H]-

445.12388

203.8

[M+NH4]+

464.16498

199.1

[M+K]+

485.09432

197.7

[M+H-H2O]+

429.12842

185.5

[M+HCOO]-

491.12936

209.6

[M+CH3COO]-

505.14501

235.1

[M+Na-2H]-

467.10583

194.7

[M]+

446.13061

202.6

[M]-

446.13171

202.6

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

Schembl2837385

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe