CID 80314

2,4-nonanedione

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCCCC(=O)CC(=O)C
InChI
InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3
InChIKey
KFBXUKHERGLHLG-UHFFFAOYSA-N
Compound name
nonane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1884
Patents

156.11504 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 136.0
[M+Na]+ 179.10426 142.2
[M-H]- 155.10776 136.1
[M+NH4]+ 174.14886 157.1
[M+K]+ 195.07820 141.9
[M+H-H2O]+ 139.11230 131.3
[M+HCOO]- 201.11324 157.8
[M+CH3COO]- 215.12889 180.1
[M+Na-2H]- 177.08971 139.1
[M]+ 156.11449 138.7
[M]- 156.11559 138.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe