CID 165989138

En300-27685462

Structural Information

Molecular Formula
C12H16O2
SMILES
COC(=O)C12CCCC(C1)(CC2)C#C
InChI
InChI=1S/C12H16O2/c1-3-11-5-4-6-12(9-11,8-7-11)10(13)14-2/h1H,4-9H2,2H3
InChIKey
IFRQVUGWWAYCDJ-UHFFFAOYSA-N
Compound name
methyl 5-ethynylbicyclo[3.2.1]octane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 148.0
[M+Na]+ 215.10426 158.4
[M-H]- 191.10776 149.7
[M+NH4]+ 210.14886 172.1
[M+K]+ 231.07820 151.0
[M+H-H2O]+ 175.11230 138.3
[M+HCOO]- 237.11324 161.1
[M+CH3COO]- 251.12889 189.6
[M+Na-2H]- 213.08971 152.5
[M]+ 192.11449 141.4
[M]- 192.11559 141.4
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.