CID 300816

1,4-diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate

Structural Information

Molecular Formula
C14H18O6
SMILES
CCOC(=O)C12CCC(CC1=O)(C(=O)C2)C(=O)OCC
InChI
InChI=1S/C14H18O6/c1-3-19-11(17)13-5-6-14(8-9(13)15,10(16)7-13)12(18)20-4-2/h3-8H2,1-2H3
InChIKey
ZRMZQKZRZQCGJV-UHFFFAOYSA-N
Compound name
diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

282.11035 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11763 162.2
[M+Na]+ 305.09957 167.2
[M-H]- 281.10307 158.6
[M+NH4]+ 300.14417 186.1
[M+K]+ 321.07351 166.4
[M+H-H2O]+ 265.10761 158.3
[M+HCOO]- 327.10855 171.9
[M+CH3COO]- 341.12420 202.6
[M+Na-2H]- 303.08502 171.3
[M]+ 282.10980 168.8
[M]- 282.11090 168.8
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