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

11635
Patents

108.021126 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.02840 114.3
[M+Na]+ 131.01034 123.5
[M-H]- 107.01385 118.6
[M+NH4]+ 126.05495 137.3
[M+K]+ 146.98428 122.5
[M+H-H2O]+ 91.018386 109.6
[M+HCOO]- 153.01933 139.4
[M+CH3COO]- 167.03498 165.9
[M+Na-2H]- 128.99579 122.7
[M]+ 108.02058 113.6
[M]- 108.02167 113.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe