CID 139709

Bicyclo[3.2.1]octan-3-one

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C1CC2CC1CC(=O)C2

InChI

InChI=1S/C8H12O/c9-8-4-6-1-2-7(3-6)5-8/h6-7H,1-5H2

InChIKey

HIMMOVPGAJKVOS-UHFFFAOYSA-N

Compound name

bicyclo[3.2.1]octan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 162
Patents: 124.08881 Da
Monoisotopic Mass: 1.6
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]+	125.09609	125.0
[M+Na]+	147.07803	135.3
[M+NH4]+	142.12263	135.5
[M+K]+	163.05197	130.4
[M-H]-	123.08153	126.4
[M+Na-2H]-	145.06348	128.1
[M]+	124.08826	126.6
[M]-	124.08936	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe