CID 86123083

96481-32-2

Structural Information

Molecular Formula
C12H16O2
SMILES
COC(=O)C12CCC(CC1)(CC2)C#C
InChI
InChI=1S/C12H16O2/c1-3-11-4-7-12(8-5-11,9-6-11)10(13)14-2/h1H,4-9H2,2H3
InChIKey
HIVNICWVZINQBR-UHFFFAOYSA-N
Compound name
methyl 4-ethynylbicyclo[2.2.2]octane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

192.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 150.8
[M+Na]+ 215.10426 160.3
[M-H]- 191.10776 148.2
[M+NH4]+ 210.14886 176.0
[M+K]+ 231.07820 150.7
[M+H-H2O]+ 175.11230 141.6
[M+HCOO]- 237.11324 157.7
[M+CH3COO]- 251.12889 160.3
[M+Na-2H]- 213.08971 160.3
[M]+ 192.11449 147.3
[M]- 192.11559 147.3
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