PubChemLite - Schembl2843683 (C22H25FN2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=CC2=C(C=C1CN(C)S(=O)(=O)C)OC(=C2C(=O)NC)C3=CC=C(C=C3)F

InChI

InChI=1S/C22H25FN2O5S/c1-13(2)29-18-11-17-19(10-15(18)12-25(4)31(5,27)28)30-21(20(17)22(26)24-3)14-6-8-16(23)9-7-14/h6-11,13H,12H2,1-5H3,(H,24,26)

InChIKey

SDBLVDPQJWVIEZ-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[[methyl(methylsulfonyl)amino]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]+	449.15410	206.6
[M+Na]+	471.13604	214.4
[M-H]-	447.13954	215.8
[M+NH4]+	466.18064	217.9
[M+K]+	487.10998	212.7
[M+H-H2O]+	431.14408	198.2
[M+HCOO]-	493.14502	223.4
[M+CH3COO]-	507.16067	238.6
[M+Na-2H]-	469.12149	206.5
[M]+	448.14627	216.3
[M]-	448.14737	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.15410

206.6

[M+Na]+

471.13604

214.4

[M-H]-

447.13954

215.8

[M+NH4]+

466.18064

217.9

[M+K]+

487.10998

212.7

[M+H-H2O]+

431.14408

198.2

[M+HCOO]-

493.14502

223.4

[M+CH3COO]-

507.16067

238.6

[M+Na-2H]-

469.12149

206.5

[M]+

448.14627

216.3

[M]-

448.14737

216.3

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

Schembl2843683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe