PubChemLite - Schembl2841196 (C26H24FNO5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)C4=CC(=CC=C4)S(=O)(=O)C

InChI

InChI=1S/C26H24FNO5S/c1-15(2)32-22-14-21-23(13-20(22)17-6-5-7-19(12-17)34(4,30)31)33-25(24(21)26(29)28-3)16-8-10-18(27)11-9-16/h5-15H,1-4H3,(H,28,29)

InChIKey

ITXKRLHMHDBEEU-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-(3-methylsulfonylphenyl)-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]+	482.14321	216.0
[M+Na]+	504.12515	225.0
[M-H]-	480.12865	227.2
[M+NH4]+	499.16975	225.4
[M+K]+	520.09909	221.2
[M+H-H2O]+	464.13319	206.9
[M+HCOO]-	526.13413	231.3
[M+CH3COO]-	540.14978	239.4
[M+Na-2H]-	502.11060	215.2
[M]+	481.13538	224.3
[M]-	481.13648	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.14321

216.0

[M+Na]+

504.12515

225.0

[M-H]-

480.12865

227.2

[M+NH4]+

499.16975

225.4

[M+K]+

520.09909

221.2

[M+H-H2O]+

464.13319

206.9

[M+HCOO]-

526.13413

231.3

[M+CH3COO]-

540.14978

239.4

[M+Na-2H]-

502.11060

215.2

[M]+

481.13538

224.3

[M]-

481.13648

224.3

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

Schembl2841196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe