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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	193.122316	148.0
[M+Na]+	215.104258	158.4
[M-H]-	191.107764	149.7
[M+NH4]+	210.148863	172.1
[M+K]+	231.078198	151.0
[M+H-H2O]+	175.112300	138.3
[M+HCOO]-	237.113241	161.1
[M+CH3COO]-	251.128891	189.6
[M+Na-2H]-	213.089706	152.5
[M]+	192.11449142	141.4
[M]-	192.11558858	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.