CID 486338

Chembl56178

Structural Information

Molecular Formula

C₁₃H₉BrN₂OS

SMILES

C1=CC(=C(C(=C1)S(=O)C2=CC=C(C=C2)Br)C#N)N

InChI

InChI=1S/C13H9BrN2OS/c14-9-4-6-10(7-5-9)18(17)13-3-1-2-12(16)11(13)8-15/h1-7H,16H2

InChIKey

MTUWDIYVZCDHMK-UHFFFAOYSA-N

Compound name

2-amino-6-(4-bromophenyl)sulfinylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 319.9619 Da
Monoisotopic Mass: 3.0
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]+	320.96918	161.2
[M+Na]+	342.95112	175.4
[M-H]-	318.95462	168.3
[M+NH4]+	337.99572	177.6
[M+K]+	358.92506	161.4
[M+H-H2O]+	302.95916	153.6
[M+HCOO]-	364.96010	176.9
[M+CH3COO]-	378.97575	212.4
[M+Na-2H]-	340.93657	163.9
[M]+	319.96135	173.3
[M]-	319.96245	173.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.