PubChemLite - 2-(4-fluorophenyl)-5-isopropoxy-n-methyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzofuran-3-carboxamide (C22H17F4N3O4)

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=NOC(=N4)C(F)(F)F

InChI

InChI=1S/C22H17F4N3O4/c1-10(2)31-16-8-13-15(9-14(16)19-28-21(33-29-19)22(24,25)26)32-18(17(13)20(30)27-3)11-4-6-12(23)7-5-11/h4-10H,1-3H3,(H,27,30)

InChIKey

KTNDMIAKLQWATR-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-5-propan-2-yloxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-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]+	464.12278	206.9
[M+Na]+	486.10472	217.7
[M-H]-	462.10822	213.6
[M+NH4]+	481.14932	214.6
[M+K]+	502.07866	214.6
[M+H-H2O]+	446.11276	195.6
[M+HCOO]-	508.11370	222.0
[M+CH3COO]-	522.12935	235.9
[M+Na-2H]-	484.09017	205.3
[M]+	463.11495	210.9
[M]-	463.11605	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.12278

206.9

[M+Na]+

486.10472

217.7

[M-H]-

462.10822

213.6

[M+NH4]+

481.14932

214.6

[M+K]+

502.07866

214.6

[M+H-H2O]+

446.11276

195.6

[M+HCOO]-

508.11370

222.0

[M+CH3COO]-

522.12935

235.9

[M+Na-2H]-

484.09017

205.3

[M]+

463.11495

210.9

[M]-

463.11605

210.9

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-isopropoxy-n-methyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzofuran-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe