CID 183108

1,2-dibromooxanthrene

Structural Information

Molecular Formula

C₁₂H₆Br₂O₂

SMILES

C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3)Br)Br

InChI

InChI=1S/C12H6Br2O2/c13-7-5-6-10-12(11(7)14)16-9-4-2-1-3-8(9)15-10/h1-6H

InChIKey

MKXZILBIAQNODC-UHFFFAOYSA-N

Compound name

1,2-dibromodibenzo-p-dioxin

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 339.87344 Da
Monoisotopic Mass: 4.4
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]+	340.880716	151.8
[M+Na]+	362.862658	162.9
[M-H]-	338.866164	161.0
[M+NH4]+	357.907263	169.3
[M+K]+	378.836598	150.9
[M+H-H2O]+	322.870700	160.2
[M+HCOO]-	384.871641	165.0
[M+CH3COO]-	398.887291	165.9
[M+Na-2H]-	360.848106	161.8
[M]+	339.87289142	187.4
[M]-	339.87398858	187.4

Literature stripe

literature stripe

Patent stripe

patents stripe