PubChemLite - 5-(2,4-difluoro-benzyloxy)-2-(4-fluoro-phenyl)-6-(methanesulfonyl-methyl-amino)-benzofuran-3-carboxylic acid methylamide (C25H21F3N2O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=C(C=C(C=C3)F)F)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C25H21F3N2O5S/c1-29-25(31)23-18-11-22(34-13-15-6-9-17(27)10-19(15)28)20(30(2)36(3,32)33)12-21(18)35-24(23)14-4-7-16(26)8-5-14/h4-12H,13H2,1-3H3,(H,29,31)

InChIKey

DTLKRPZWRVXCBK-UHFFFAOYSA-N

Compound name

5-[(2,4-difluorophenyl)methoxy]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-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]+	519.11958	222.2
[M+Na]+	541.10152	231.9
[M-H]-	517.10502	232.2
[M+NH4]+	536.14612	230.4
[M+K]+	557.07546	228.2
[M+H-H2O]+	501.10956	210.7
[M+HCOO]-	563.11050	238.0
[M+CH3COO]-	577.12615	250.3
[M+Na-2H]-	539.08697	221.3
[M]+	518.11175	229.6
[M]-	518.11285	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.11958

222.2

[M+Na]+

541.10152

231.9

[M-H]-

517.10502

232.2

[M+NH4]+

536.14612

230.4

[M+K]+

557.07546

228.2

[M+H-H2O]+

501.10956

210.7

[M+HCOO]-

563.11050

238.0

[M+CH3COO]-

577.12615

250.3

[M+Na-2H]-

539.08697

221.3

[M]+

518.11175

229.6

[M]-

518.11285

229.6

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

5-(2,4-difluoro-benzyloxy)-2-(4-fluoro-phenyl)-6-(methanesulfonyl-methyl-amino)-benzofuran-3-carboxylic acid methylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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