CID 95310

787-07-5

Structural Information

Molecular Formula
C12H16O6
SMILES
CCOC(=O)C1CC(=O)C(CC1=O)C(=O)OCC
InChI
InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7-8H,3-6H2,1-2H3
InChIKey
KSKWGMNRWCYVAT-UHFFFAOYSA-N
Compound name
diethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

209
Patents

256.0947 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10198 151.9
[M+Na]+ 279.08392 158.2
[M-H]- 255.08742 155.1
[M+NH4]+ 274.12852 168.9
[M+K]+ 295.05786 158.2
[M+H-H2O]+ 239.09196 146.2
[M+HCOO]- 301.09290 171.2
[M+CH3COO]- 315.10855 194.6
[M+Na-2H]- 277.06937 151.8
[M]+ 256.09415 154.4
[M]- 256.09525 154.4
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