CID 2802857

Dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate

Structural Information

Molecular Formula
C12H18O4
SMILES
COC(=O)C12CCC(CC1)(CC2)C(=O)OC
InChI
InChI=1S/C12H18O4/c1-15-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-2/h3-8H2,1-2H3
InChIKey
HDOVTVDGSLEUSK-UHFFFAOYSA-N
Compound name
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

226.12051 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 151.8
[M+Na]+ 249.10973 159.4
[M+NH4]+ 244.15433 163.6
[M+K]+ 265.08367 150.6
[M-H]- 225.11323 148.3
[M+Na-2H]- 247.09518 151.0
[M]+ 226.11996 151.9
[M]- 226.12106 151.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe