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

16
Patents

192.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 150.8
[M+Na]+ 215.104258 160.3
[M-H]- 191.107764 148.2
[M+NH4]+ 210.148863 176.0
[M+K]+ 231.078198 150.7
[M+H-H2O]+ 175.112300 141.6
[M+HCOO]- 237.113241 157.7
[M+CH3COO]- 251.128891 160.3
[M+Na-2H]- 213.089706 160.3
[M]+ 192.11449142 147.3
[M]- 192.11558858 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