PubChemLite - Schembl5493752 (C22H24ClFN2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H24ClFN2O5S/c1-13(2)30-19-11-16-18(12-17(19)26-32(28,29)10-4-9-23)31-21(20(16)22(27)25-3)14-5-7-15(24)8-6-14/h5-8,11-13,26H,4,9-10H2,1-3H3,(H,25,27)

InChIKey

IGMQTVUFTIJBRI-UHFFFAOYSA-N

Compound name

6-(3-chloropropylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-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]+	483.11513	213.1
[M+Na]+	505.09707	221.5
[M-H]-	481.10057	220.9
[M+NH4]+	500.14167	223.5
[M+K]+	521.07101	217.0
[M+H-H2O]+	465.10511	205.7
[M+HCOO]-	527.10605	225.1
[M+CH3COO]-	541.12170	238.8
[M+Na-2H]-	503.08252	213.3
[M]+	482.10730	224.0
[M]-	482.10840	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.11513

213.1

[M+Na]+

505.09707

221.5

[M-H]-

481.10057

220.9

[M+NH4]+

500.14167

223.5

[M+K]+

521.07101

217.0

[M+H-H2O]+

465.10511

205.7

[M+HCOO]-

527.10605

225.1

[M+CH3COO]-

541.12170

238.8

[M+Na-2H]-

503.08252

213.3

[M]+

482.10730

224.0

[M]-

482.10840

224.0

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

Schembl5493752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe