CID 483466

Chembl56135

Structural Information

Molecular Formula

C₁₄H₁₁BrN₂O₂S

SMILES

CC1=CC(=CC(=C1)Br)S(=O)(=O)C2=CC=CC(=C2C#N)N

InChI

InChI=1S/C14H11BrN2O2S/c1-9-5-10(15)7-11(6-9)20(18,19)14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3

InChIKey

MRFNXYCMJVBPGQ-UHFFFAOYSA-N

Compound name

2-amino-6-(3-bromo-5-methylphenyl)sulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 349.97247 Da
Monoisotopic Mass: 3.4
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]+	350.97975	171.0
[M+Na]+	372.96169	185.8
[M-H]-	348.96519	178.3
[M+NH4]+	368.00629	186.5
[M+K]+	388.93563	172.0
[M+H-H2O]+	332.96973	163.3
[M+HCOO]-	394.97067	186.1
[M+CH3COO]-	408.98632	216.7
[M+Na-2H]-	370.94714	174.0
[M]+	349.97192	184.2
[M]-	349.97302	184.2

Literature stripe

literature stripe

Patent stripe

patents stripe