CID 2797683

56978-48-4

Structural Information

Molecular Formula

C₆H₄BrCl₂N

SMILES

C1=CC(=C(C(=C1N)Cl)Cl)Br

InChI

InChI=1S/C6H4BrCl2N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2

InChIKey

KSXHNASRSXNUJH-UHFFFAOYSA-N

Compound name

4-bromo-2,3-dichloroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 105
Patents: 238.89043 Da
Monoisotopic Mass: 3.7
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]+	239.897706	135.6
[M+Na]+	261.879648	150.6
[M-H]-	237.883154	141.5
[M+NH4]+	256.924253	158.2
[M+K]+	277.853588	136.1
[M+H-H2O]+	221.887690	137.7
[M+HCOO]-	283.888631	149.5
[M+CH3COO]-	297.904281	188.6
[M+Na-2H]-	259.865096	142.4
[M]+	238.88988142	154.8
[M]-	238.89097858	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe