PubChemLite - Schembl2840203 (C20H21FN2O6S)

Structural Information

Molecular Formula

SMILES

CC(CN(C1=C(C=C2C(=C1)OC(=C2C(=O)NC)C3=CC=C(C=C3)F)O)S(=O)(=O)C)O

InChI

InChI=1S/C20H21FN2O6S/c1-11(24)10-23(30(3,27)28)15-9-17-14(8-16(15)25)18(20(26)22-2)19(29-17)12-4-6-13(21)7-5-12/h4-9,11,24-25H,10H2,1-3H3,(H,22,26)

InChIKey

FEQWIVDFWFQMDU-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-hydroxy-6-[2-hydroxypropyl(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]+	437.11772	199.4
[M+Na]+	459.09966	206.7
[M-H]-	435.10316	206.1
[M+NH4]+	454.14426	209.6
[M+K]+	475.07360	204.7
[M+H-H2O]+	419.10770	191.7
[M+HCOO]-	481.10864	214.0
[M+CH3COO]-	495.12429	230.9
[M+Na-2H]-	457.08511	200.0
[M]+	436.10989	206.3
[M]-	436.11099	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.11772

199.4

[M+Na]+

459.09966

206.7

[M-H]-

435.10316

206.1

[M+NH4]+

454.14426

209.6

[M+K]+

475.07360

204.7

[M+H-H2O]+

419.10770

191.7

[M+HCOO]-

481.10864

214.0

[M+CH3COO]-

495.12429

230.9

[M+Na-2H]-

457.08511

200.0

[M]+

436.10989

206.3

[M]-

436.11099

206.3

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

Schembl2840203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe