CID 94866

Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate

Structural Information

Molecular Formula
C10H12O6
SMILES
COC(=O)C1CC(=O)C(CC1=O)C(=O)OC
InChI
InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3
InChIKey
MHKKFFHWMKEBDW-UHFFFAOYSA-N
Compound name
dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

750
Patents

228.06339 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07067 142.5
[M+Na]+ 251.05261 149.7
[M-H]- 227.05611 146.2
[M+NH4]+ 246.09721 160.7
[M+K]+ 267.02655 150.1
[M+H-H2O]+ 211.06065 137.3
[M+HCOO]- 273.06159 162.6
[M+CH3COO]- 287.07724 188.6
[M+Na-2H]- 249.03806 143.5
[M]+ 228.06284 144.4
[M]- 228.06394 144.4
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