CID 511460

Chembl3276687

Structural Information

Molecular Formula
C13H20O2
SMILES
COC(=O)C12CCCC3C1CCC(C3)C2
InChI
InChI=1S/C13H20O2/c1-15-12(14)13-6-2-3-10-7-9(8-13)4-5-11(10)13/h9-11H,2-8H2,1H3
InChIKey
PZUXQZVHSVGJTF-UHFFFAOYSA-N
Compound name
methyl tricyclo[5.3.1.03,8]undecane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

208.14633 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 146.6
[M+Na]+ 231.13555 148.9
[M-H]- 207.13905 144.6
[M+NH4]+ 226.18015 171.4
[M+K]+ 247.10949 146.5
[M+H-H2O]+ 191.14359 140.4
[M+HCOO]- 253.14453 154.9
[M+CH3COO]- 267.16018 156.1
[M+Na-2H]- 229.12100 155.1
[M]+ 208.14578 144.8
[M]- 208.14688 144.8
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

No patent data available for this compound.