CID 86638

Bicyclo[3.3.1]nonan-9-one

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

C1CC2CCCC(C1)C2=O

InChI

InChI=1S/C9H14O/c10-9-7-3-1-4-8(9)6-2-5-7/h7-8H,1-6H2

InChIKey

SKTMMSQPXGWCAP-UHFFFAOYSA-N

Compound name

bicyclo[3.3.1]nonan-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 289
Patents: 138.10446 Da
Monoisotopic Mass: 2.0
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]+	139.11174	127.7
[M+Na]+	161.09368	132.8
[M-H]-	137.09718	129.7
[M+NH4]+	156.13828	150.8
[M+K]+	177.06762	131.1
[M+H-H2O]+	121.10172	122.7
[M+HCOO]-	183.10266	145.1
[M+CH3COO]-	197.11831	174.1
[M+Na-2H]-	159.07913	134.5
[M]+	138.10391	122.2
[M]-	138.10501	122.2

Literature stripe

literature stripe

Patent stripe

patents stripe