CID 44151049

85391-21-5

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

C1CC2C(C1)C3CC2COC3=O

InChI

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

InChIKey

JUANJZAFSKJFAL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.09938 Da
Monoisotopic Mass: 2.2
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]+	167.106656	134.5
[M+Na]+	189.088598	141.5
[M-H]-	165.092104	138.5
[M+NH4]+	184.133203	159.9
[M+K]+	205.062538	140.1
[M+H-H2O]+	149.096640	131.0
[M+HCOO]-	211.097581	152.1
[M+CH3COO]-	225.113231	147.9
[M+Na-2H]-	187.074046	138.5
[M]+	166.09883142	132.0
[M]-	166.09992858	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.