PubChemLite - N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzofuran-2-carboxamide (C25H19F4N3O2S)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)C(F)(F)F

InChI

InChI=1S/C25H19F4N3O2S/c1-14(15-6-8-17(26)9-7-15)30-24(35)31-18-10-11-20(19(13-18)25(27,28)29)32-23(33)22-12-16-4-2-3-5-21(16)34-22/h2-14H,1H3,(H,32,33)(H2,30,31,35)

InChIKey

KQJUBGBULPYQRX-UHFFFAOYSA-N

Compound name

N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]-1-benzofuran-2-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]+	502.12068	215.6
[M+Na]+	524.10262	222.5
[M-H]-	500.10612	222.0
[M+NH4]+	519.14722	223.3
[M+K]+	540.07656	216.2
[M+H-H2O]+	484.11066	203.7
[M+HCOO]-	546.11160	228.6
[M+CH3COO]-	560.12725	244.9
[M+Na-2H]-	522.08807	215.3
[M]+	501.11285	214.6
[M]-	501.11395	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.12068

215.6

[M+Na]+

524.10262

222.5

[M-H]-

500.10612

222.0

[M+NH4]+

519.14722

223.3

[M+K]+

540.07656

216.2

[M+H-H2O]+

484.11066

203.7

[M+HCOO]-

546.11160

228.6

[M+CH3COO]-

560.12725

244.9

[M+Na-2H]-

522.08807

215.3

[M]+

501.11285

214.6

[M]-

501.11395

214.6

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

N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzofuran-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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