CID 84799

3,3-diethylpentane-2,4-dione

Structural Information

Molecular Formula
C9H16O2
SMILES
CCC(CC)(C(=O)C)C(=O)C
InChI
InChI=1S/C9H16O2/c1-5-9(6-2,7(3)10)8(4)11/h5-6H2,1-4H3
InChIKey
AVNABQMXUUJVKY-UHFFFAOYSA-N
Compound name
3,3-diethylpentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

156.11504 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 134.5
[M+Na]+ 179.104258 141.2
[M-H]- 155.107764 134.9
[M+NH4]+ 174.148863 155.7
[M+K]+ 195.078198 141.3
[M+H-H2O]+ 139.112300 130.6
[M+HCOO]- 201.113241 154.8
[M+CH3COO]- 215.128891 180.3
[M+Na-2H]- 177.089706 138.5
[M]+ 156.11449142 136.8
[M]- 156.11558858 136.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe