CID 108360

Einecs 259-798-6

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

C1CC2C(C1)C3CC2CC(=O)O3

InChI

InChI=1S/C10H14O2/c11-10-5-6-4-9(12-10)8-3-1-2-7(6)8/h6-9H,1-5H2

InChIKey

MHCQWHPTAZHNSX-UHFFFAOYSA-N

Compound name

8-oxatricyclo[5.3.1.02,6]undecan-9-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 23
Patents: 166.09938 Da
Monoisotopic Mass: 2.0
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]+	167.10666	134.5
[M+Na]+	189.08860	141.5
[M-H]-	165.09210	138.5
[M+NH4]+	184.13320	159.9
[M+K]+	205.06254	140.1
[M+H-H2O]+	149.09664	131.0
[M+HCOO]-	211.09758	152.1
[M+CH3COO]-	225.11323	147.9
[M+Na-2H]-	187.07405	138.5
[M]+	166.09883	132.0
[M]-	166.09993	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe