CID 81741

5,5-dimethylhexane-2,4-dione

Structural Information

Molecular Formula
C8H14O2
SMILES
CC(=O)CC(=O)C(C)(C)C
InChI
InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3
InChIKey
LCLCVVVHIPPHCG-UHFFFAOYSA-N
Compound name
5,5-dimethylhexane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1180
Patents

142.09938 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.106656 129.9
[M+Na]+ 165.088598 137.1
[M-H]- 141.092104 130.6
[M+NH4]+ 160.133203 151.8
[M+K]+ 181.062538 137.5
[M+H-H2O]+ 125.096640 126.2
[M+HCOO]- 187.097581 150.6
[M+CH3COO]- 201.113231 176.6
[M+Na-2H]- 163.074046 134.4
[M]+ 142.09883142 131.7
[M]- 142.09992858 131.7
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