PubChemLite - Schembl2841397 (C20H19FN2O7S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC(=O)O)N(C)S(=O)(=O)C)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H19FN2O7S/c1-22-20(26)18-13-8-16(29-10-17(24)25)14(23(2)31(3,27)28)9-15(13)30-19(18)11-4-6-12(21)7-5-11/h4-9H,10H2,1-3H3,(H,22,26)(H,24,25)

InChIKey

RUUJJAJCFWIYPK-UHFFFAOYSA-N

Compound name

2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]oxy]acetic acid

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]+	451.09698	201.6
[M+Na]+	473.07892	209.2
[M-H]-	449.08242	209.6
[M+NH4]+	468.12352	211.6
[M+K]+	489.05286	208.2
[M+H-H2O]+	433.08696	193.5
[M+HCOO]-	495.08790	218.0
[M+CH3COO]-	509.10355	234.6
[M+Na-2H]-	471.06437	202.9
[M]+	450.08915	210.8
[M]-	450.09025	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.09698

201.6

[M+Na]+

473.07892

209.2

[M-H]-

449.08242

209.6

[M+NH4]+

468.12352

211.6

[M+K]+

489.05286

208.2

[M+H-H2O]+

433.08696

193.5

[M+HCOO]-

495.08790

218.0

[M+CH3COO]-

509.10355

234.6

[M+Na-2H]-

471.06437

202.9

[M]+

450.08915

210.8

[M]-

450.09025

210.8

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

Schembl2841397

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe