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

196
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 153.5
[M+Na]+ 249.10973 157.4
[M-H]- 225.11323 149.8
[M+NH4]+ 244.15433 179.4
[M+K]+ 265.08367 156.6
[M+H-H2O]+ 209.11777 149.1
[M+HCOO]- 271.11871 163.3
[M+CH3COO]- 285.13436 191.7
[M+Na-2H]- 247.09518 163.7
[M]+ 226.11996 156.9
[M]- 226.12106 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