CID 151181

2-bromo-1,4-benzoquinone

Structural Information

Molecular Formula

SMILES

C1=CC(=O)C(=CC1=O)Br

InChI

InChI=1S/C6H3BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3H

InChIKey

PYEQXZOIQJWYAH-UHFFFAOYSA-N

Compound name

2-bromocyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 695
Patents: 185.93164 Da
Monoisotopic Mass: 1.2
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]+	186.938916	124.3
[M+Na]+	208.920858	137.4
[M-H]-	184.924364	131.3
[M+NH4]+	203.965463	147.9
[M+K]+	224.894798	127.3
[M+H-H2O]+	168.928900	125.4
[M+HCOO]-	230.929841	146.7
[M+CH3COO]-	244.945491	178.0
[M+Na-2H]-	206.906306	133.0
[M]+	185.93109142	142.6
[M]-	185.93218858	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe