CID 140084

Bicyclo[3.3.1]nonane-2,6-dione

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

C1CC(=O)C2CCC(=O)C1C2

InChI

InChI=1S/C9H12O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h6-7H,1-5H2

InChIKey

QWNPVTXLBMSEPN-UHFFFAOYSA-N

Compound name

bicyclo[3.3.1]nonane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 56
Patents: 152.08372 Da
Monoisotopic Mass: 0.3
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]+	153.09100	128.8
[M+Na]+	175.07294	135.2
[M-H]-	151.07644	131.3
[M+NH4]+	170.11754	151.6
[M+K]+	191.04688	133.4
[M+H-H2O]+	135.08098	124.0
[M+HCOO]-	197.08192	146.6
[M+CH3COO]-	211.09757	176.4
[M+Na-2H]-	173.05839	135.1
[M]+	152.08317	124.5
[M]-	152.08427	124.5

Literature stripe

literature stripe

Patent stripe

patents stripe