CID 12675852

1-{bicyclo[2.2.2]octan-1-yl}ethan-1-one

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CC(=O)C12CCC(CC1)CC2

InChI

InChI=1S/C10H16O/c1-8(11)10-5-2-9(3-6-10)4-7-10/h9H,2-7H2,1H3

InChIKey

SIKYESMDPLYQRH-UHFFFAOYSA-N

Compound name

1-(1-bicyclo[2.2.2]octanyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 152.12012 Da
Monoisotopic Mass: 2.2
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]+	153.127396	135.4
[M+Na]+	175.109338	139.2
[M-H]-	151.112844	132.1
[M+NH4]+	170.153943	162.5
[M+K]+	191.083278	137.3
[M+H-H2O]+	135.117380	131.1
[M+HCOO]-	197.118321	146.5
[M+CH3COO]-	211.133971	146.3
[M+Na-2H]-	173.094786	146.2
[M]+	152.11957142	134.7
[M]-	152.12066858	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe