CID 88786

4,5-dimethoxy-1,2-benzoquinone

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

COC1=CC(=O)C(=O)C=C1OC

InChI

InChI=1S/C8H8O4/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3

InChIKey

DCNHYWSNHGOKHN-UHFFFAOYSA-N

Compound name

4,5-dimethoxycyclohexa-3,5-diene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 105
Patents: 168.04225 Da
Monoisotopic Mass: -0.3
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]+	169.049526	127.9
[M+Na]+	191.031468	138.0
[M-H]-	167.034974	132.5
[M+NH4]+	186.076073	149.0
[M+K]+	207.005408	137.6
[M+H-H2O]+	151.039510	122.8
[M+HCOO]-	213.040451	152.7
[M+CH3COO]-	227.056101	178.5
[M+Na-2H]-	189.016916	134.0
[M]+	168.04170142	131.7
[M]-	168.04279858	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe