CID 91669

60044-25-9

Structural Information

Molecular Formula

C₁₂H₆Br₄

SMILES

C1=CC(=C(C(=C1)Br)C2=C(C=CC(=C2)Br)Br)Br

InChI

InChI=1S/C12H6Br4/c13-7-4-5-9(14)8(6-7)12-10(15)2-1-3-11(12)16/h1-6H

InChIKey

IMEYSCIEAFLSQJ-UHFFFAOYSA-N

Compound name

1,3-dibromo-2-(2,5-dibromophenyl)benzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 465.7203 Da
Monoisotopic Mass: 6.3
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]+	466.72758	154.0
[M+Na]+	488.70952	160.2
[M-H]-	464.71302	159.2
[M+NH4]+	483.75412	164.1
[M+K]+	504.68346	147.8
[M+H-H2O]+	448.71756	172.6
[M+HCOO]-	510.71850	160.0
[M+CH3COO]-	524.73415	161.7
[M+Na-2H]-	486.69497	156.6
[M]+	465.71975	192.6
[M]-	465.72085	192.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.