CID 5272233

N-[2,6-dibromo-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)Br)NC(=O)C3=CC=CC=C3F)Br

InChI

InChI=1S/C22H17Br2F2N3OS/c1-12(13-6-8-14(25)9-7-13)27-22(31)28-15-10-17(23)20(18(24)11-15)29-21(30)16-4-2-3-5-19(16)26/h2-12H,1H3,(H,29,30)(H2,27,28,31)

InChIKey

INJAODVGTHETNS-UHFFFAOYSA-N

Compound name

N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 37
Patents: 566.9427 Da
Monoisotopic Mass: 5.8
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]+	567.94998	194.2
[M+Na]+	589.93192	200.9
[M-H]-	565.93542	202.2
[M+NH4]+	584.97652	203.5
[M+K]+	605.90586	182.3
[M+H-H2O]+	549.93996	196.6
[M+HCOO]-	611.94090	203.3
[M+CH3COO]-	625.95655	245.8
[M+Na-2H]-	587.91737	193.8
[M]+	566.94215	225.0
[M]-	566.94325	225.0

Literature stripe

Patent stripe