CID 42552913

3-bromo-4,5-difluoroaniline

Structural Information

Molecular Formula

C₆H₄BrF₂N

SMILES

C1=C(C=C(C(=C1F)F)Br)N

InChI

InChI=1S/C6H4BrF2N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2

InChIKey

GYPOUGZGHDSUKH-UHFFFAOYSA-N

Compound name

3-bromo-4,5-difluoroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 206.94952 Da
Monoisotopic Mass: 2.1
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]+	207.956796	132.5
[M+Na]+	229.938738	146.0
[M-H]-	205.942244	136.7
[M+NH4]+	224.983343	154.9
[M+K]+	245.912678	134.1
[M+H-H2O]+	189.946780	131.1
[M+HCOO]-	251.947721	153.6
[M+CH3COO]-	265.963371	185.6
[M+Na-2H]-	227.924186	138.9
[M]+	206.94897142	146.9
[M]-	206.95006858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe