CID 76565

2,3-dimethoxy-1,4-benzoquinone

Structural Information

Molecular Formula
C8H8O4
SMILES
COC1=C(C(=O)C=CC1=O)OC
InChI
InChI=1S/C8H8O4/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3
InChIKey
NADHCXOXVRHBHC-UHFFFAOYSA-N
Compound name
2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1702
Patents

168.04225 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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