CID 123227

3,4-dimethoxy-3-cyclobutene-1,2-dione

Structural Information

Molecular Formula
C6H6O4
SMILES
COC1=C(C(=O)C1=O)OC
InChI
InChI=1S/C6H6O4/c1-9-5-3(7)4(8)6(5)10-2/h1-2H3
InChIKey
SZBNZTGCAMLMJY-UHFFFAOYSA-N
Compound name
3,4-dimethoxycyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1132
Patents

142.02661 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.033886 116.8
[M+Na]+ 165.015828 127.2
[M-H]- 141.019334 122.0
[M+NH4]+ 160.060433 132.7
[M+K]+ 180.989768 130.4
[M+H-H2O]+ 125.023870 107.4
[M+HCOO]- 187.024811 143.0
[M+CH3COO]- 201.040461 177.8
[M+Na-2H]- 163.001276 123.9
[M]+ 142.02606142 132.1
[M]- 142.02715858 132.1
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