PubChemLite - Schembl2840829 (C21H23FN2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H23FN2O6S/c1-23-21(25)19-15-11-18(29-3)16(24(9-10-28-2)31(4,26)27)12-17(15)30-20(19)13-5-7-14(22)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,23,25)

InChIKey

RFGMAXARIKSREY-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-methoxy-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]+	451.13338	205.1
[M+Na]+	473.11532	213.3
[M-H]-	449.11882	214.4
[M+NH4]+	468.15992	216.3
[M+K]+	489.08926	212.0
[M+H-H2O]+	433.12336	196.5
[M+HCOO]-	495.12430	223.4
[M+CH3COO]-	509.13995	237.0
[M+Na-2H]-	471.10077	206.8
[M]+	450.12555	216.4
[M]-	450.12665	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.13338

205.1

[M+Na]+

473.11532

213.3

[M-H]-

449.11882

214.4

[M+NH4]+

468.15992

216.3

[M+K]+

489.08926

212.0

[M+H-H2O]+

433.12336

196.5

[M+HCOO]-

495.12430

223.4

[M+CH3COO]-

509.13995

237.0

[M+Na-2H]-

471.10077

206.8

[M]+

450.12555

216.4

[M]-

450.12665

216.4

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

Schembl2840829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe