CID 2802857

1,4-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

183
Patents

226.12051 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 153.5
[M+Na]+ 249.109728 157.4
[M-H]- 225.113234 149.8
[M+NH4]+ 244.154333 179.4
[M+K]+ 265.083668 156.6
[M+H-H2O]+ 209.117770 149.1
[M+HCOO]- 271.118711 163.3
[M+CH3COO]- 285.134361 191.7
[M+Na-2H]- 247.095176 163.7
[M]+ 226.11996142 156.9
[M]- 226.12105858 156.9
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