CID 11421

1,2-benzoquinone

Structural Information

Molecular Formula

C₆H₄O₂

SMILES

C1=CC(=O)C(=O)C=C1

InChI

InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H

InChIKey

WOAHJDHKFWSLKE-UHFFFAOYSA-N

Compound name

cyclohexa-3,5-diene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 428
References: 13651
Patents: 108.021126 Da
Monoisotopic Mass: 0.4
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]+	109.028402	114.3
[M+Na]+	131.010344	123.5
[M-H]-	107.013850	118.6
[M+NH4]+	126.054949	137.3
[M+K]+	146.984284	122.5
[M+H-H2O]+	91.018386	109.6
[M+HCOO]-	153.019327	139.4
[M+CH3COO]-	167.034977	165.9
[M+Na-2H]-	128.995792	122.7
[M]+	108.02057742	113.6
[M]-	108.02167458	113.6

Literature stripe

literature stripe

Patent stripe

patents stripe