CID 5272235

N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-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)C#N

InChI

InChI=1S/C23H18F2N4OS/c1-14(15-6-8-17(24)9-7-15)27-23(31)28-18-10-11-21(16(12-18)13-26)29-22(30)19-4-2-3-5-20(19)25/h2-12,14H,1H3,(H,29,30)(H2,27,28,31)

InChIKey

PEOGCRADENDYID-UHFFFAOYSA-N

Compound name

N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 41
Patents: 436.11694 Da
Monoisotopic Mass: 4.7
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]+	437.12422	212.8
[M+Na]+	459.10616	219.9
[M-H]-	435.10966	217.3
[M+NH4]+	454.15076	220.0
[M+K]+	475.08010	211.6
[M+H-H2O]+	419.11420	195.1
[M+HCOO]-	481.11514	224.7
[M+CH3COO]-	495.13079	242.1
[M+Na-2H]-	457.09161	209.4
[M]+	436.11639	204.5
[M]-	436.11749	204.5

Literature stripe

Patent stripe