CID 5272232

2-fluoro-n-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)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)C(F)(F)F

InChI

InChI=1S/C23H18F5N3OS/c1-13(14-6-8-15(24)9-7-14)29-22(33)30-16-10-11-20(18(12-16)23(26,27)28)31-21(32)17-4-2-3-5-19(17)25/h2-13H,1H3,(H,31,32)(H2,29,30,33)

InChIKey

MDUDHPUGGCLMJR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 40
Patents: 479.10907 Da
Monoisotopic Mass: 5.3
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]+	480.11635	207.3
[M+Na]+	502.09829	212.8
[M-H]-	478.10179	209.9
[M+NH4]+	497.14289	214.1
[M+K]+	518.07223	204.7
[M+H-H2O]+	462.10633	193.3
[M+HCOO]-	524.10727	218.3
[M+CH3COO]-	538.12292	242.1
[M+Na-2H]-	500.08374	204.7
[M]+	479.10852	200.9
[M]-	479.10962	200.9

Literature stripe

Patent stripe