PubChemLite - 2-(4-fluorophenyl)-5-methoxy-n-methyl-6-[methylsulfonyl-[2-(trifluoromethoxy)ethyl]amino]benzofuran-3-carboxamide (C21H20F4N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20F4N2O6S/c1-26-20(28)18-14-10-17(31-2)15(27(34(3,29)30)8-9-32-21(23,24)25)11-16(14)33-19(18)12-4-6-13(22)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,26,28)

InChIKey

TXTYYPHJOFWKST-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-methoxy-N-methyl-6-[methylsulfonyl-[2-(trifluoromethoxy)ethyl]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]+	505.10508	213.0
[M+Na]+	527.08702	221.6
[M-H]-	503.09052	218.3
[M+NH4]+	522.13162	221.8
[M+K]+	543.06096	219.6
[M+H-H2O]+	487.09506	202.1
[M+HCOO]-	549.09600	226.6
[M+CH3COO]-	563.11165	244.5
[M+Na-2H]-	525.07247	214.7
[M]+	504.09725	220.3
[M]-	504.09835	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.10508

213.0

[M+Na]+

527.08702

221.6

[M-H]-

503.09052

218.3

[M+NH4]+

522.13162

221.8

[M+K]+

543.06096

219.6

[M+H-H2O]+

487.09506

202.1

[M+HCOO]-

549.09600

226.6

[M+CH3COO]-

563.11165

244.5

[M+Na-2H]-

525.07247

214.7

[M]+

504.09725

220.3

[M]-

504.09835

220.3

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

2-(4-fluorophenyl)-5-methoxy-n-methyl-6-[methylsulfonyl-[2-(trifluoromethoxy)ethyl]amino]benzofuran-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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