CID 12852568

Bicyclo[3.1.1]heptan-3-one

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

C1C2CC1CC(=O)C2

InChI

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

InChIKey

OLIHTAXECHFKNS-UHFFFAOYSA-N

Compound name

bicyclo[3.1.1]heptan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 110.073166 Da
Monoisotopic Mass: 1.1
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	123.8
[M+Na]+	133.06238	129.4
[M-H]-	109.06589	123.5
[M+NH4]+	128.10699	144.5
[M+K]+	149.03632	131.3
[M+H-H2O]+	93.070426	116.0
[M+HCOO]-	155.07137	138.8
[M+CH3COO]-	169.08702	176.7
[M+Na-2H]-	131.04783	135.1
[M]+	110.07262	133.6
[M]-	110.07371	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe