CID 5272234

2-fluoro-n-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methoxy-phenyl]benzamide

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)OC

InChI

InChI=1S/C23H21F2N3O2S/c1-14(15-7-9-16(24)10-8-15)26-23(31)27-17-11-12-20(21(13-17)30-2)28-22(29)18-5-3-4-6-19(18)25/h3-14H,1-2H3,(H,28,29)(H2,26,27,31)

InChIKey

FAKLTJLEHBRFDK-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methoxyphenyl]benzamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 43
Patents: 441.13226 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

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]+	442.13954	203.0
[M+Na]+	464.12148	207.5
[M-H]-	440.12498	209.5
[M+NH4]+	459.16608	211.3
[M+K]+	480.09542	201.0
[M+H-H2O]+	424.12952	191.0
[M+HCOO]-	486.13046	218.8
[M+CH3COO]-	500.14611	236.7
[M+Na-2H]-	462.10693	201.1
[M]+	441.13171	201.6
[M]-	441.13281	201.6

Literature stripe

Patent stripe