CID 548958

Bicyclo[3.1.1]heptan-2-one

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

C1CC(=O)C2CC1C2

InChI

InChI=1S/C7H10O/c8-7-2-1-5-3-6(7)4-5/h5-6H,1-4H2

InChIKey

PMAXNHPFNDQMAO-UHFFFAOYSA-N

Compound name

bicyclo[3.1.1]heptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 238
Patents: 110.073166 Da
Monoisotopic Mass: 0.8
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]+	111.08044	114.4
[M+Na]+	133.06238	121.0
[M+NH4]+	128.10699	121.9
[M+K]+	149.03632	116.5
[M-H]-	109.06589	111.0
[M+Na-2H]-	131.04783	112.8
[M]+	110.07262	113.1
[M]-	110.07371	113.1

Literature stripe

literature stripe

Patent stripe

patents stripe