CID 141565

2,8-nonanedione

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC(=O)CCCCCC(=O)C

InChI

InChI=1S/C9H16O2/c1-8(10)6-4-3-5-7-9(2)11/h3-7H2,1-2H3

InChIKey

APAPZQYXOGNKGH-UHFFFAOYSA-N

Compound name

nonane-2,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 156.11504 Da
Monoisotopic Mass: 0.8
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]+	157.122316	136.0
[M+Na]+	179.104258	142.2
[M-H]-	155.107764	136.1
[M+NH4]+	174.148863	157.1
[M+K]+	195.078198	141.9
[M+H-H2O]+	139.112300	131.3
[M+HCOO]-	201.113241	157.8
[M+CH3COO]-	215.128891	180.1
[M+Na-2H]-	177.089706	139.1
[M]+	156.11449142	138.7
[M]-	156.11558858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe