CID 11480401

Bicyclo[2.1.1]hexan-2-one

Structural Information

Molecular Formula

SMILES

C1C2CC1C(=O)C2

InChI

InChI=1S/C6H8O/c7-6-3-4-1-5(6)2-4/h4-5H,1-3H2

InChIKey

PWKFOXYVSDYYCK-UHFFFAOYSA-N

Compound name

bicyclo[2.1.1]hexan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 96.05752 Da
Monoisotopic Mass: 0.5
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]+	97.064796	119.0
[M+Na]+	119.04674	126.4
[M-H]-	95.050244	120.9
[M+NH4]+	114.09134	143.3
[M+K]+	135.02068	128.1
[M+H-H2O]+	79.054780	113.0
[M+HCOO]-	141.05572	139.0
[M+CH3COO]-	155.07137	172.2
[M+Na-2H]-	117.03219	127.2
[M]+	96.056971	131.0
[M]-	96.058069	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe