PubChemLite - Schembl2844003 (C22H25FN2O5S)

Structural Information

Molecular Formula

SMILES

CCC1=CC2=C(C=C1N(CCOC)S(=O)(=O)C)OC(=C2C(=O)NC)C3=CC=C(C=C3)F

InChI

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

InChIKey

DXMVPDXYZMDUSL-UHFFFAOYSA-N

Compound name

5-ethyl-2-(4-fluorophenyl)-6-[2-methoxyethyl(methylsulfonyl)amino]-N-methyl-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	207.0
[M+Na]+	471.13604	215.2
[M-H]-	447.13954	216.1
[M+NH4]+	466.18064	218.4
[M+K]+	487.10998	212.8
[M+H-H2O]+	431.14408	198.3
[M+HCOO]-	493.14502	224.8
[M+CH3COO]-	507.16067	237.7
[M+Na-2H]-	469.12149	207.8
[M]+	448.14627	217.2
[M]-	448.14737	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.15410

207.0

[M+Na]+

471.13604

215.2

[M-H]-

447.13954

216.1

[M+NH4]+

466.18064

218.4

[M+K]+

487.10998

212.8

[M+H-H2O]+

431.14408

198.3

[M+HCOO]-

493.14502

224.8

[M+CH3COO]-

507.16067

237.7

[M+Na-2H]-

469.12149

207.8

[M]+

448.14627

217.2

[M]-

448.14737

217.2

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

Schembl2844003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe