CID 139109

Bicyclo[2.2.1]heptan-7-one

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

C1CC2CCC1C2=O

InChI

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

InChIKey

ZESXVLLAIXOYKB-UHFFFAOYSA-N

Compound name

bicyclo[2.2.1]heptan-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
Patents: 110.073166 Da
Monoisotopic Mass: 1.0
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]+	111.08044	121.5
[M+Na]+	133.06238	130.9
[M+NH4]+	128.10699	131.8
[M+K]+	149.03632	128.4
[M-H]-	109.06589	122.2
[M+Na-2H]-	131.04783	123.9
[M]+	110.07262	122.7
[M]-	110.07371	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe