CID 32851

3,4-dimethylhexane-2,5-dione

Structural Information

Molecular Formula
C8H14O2
SMILES
CC(C(C)C(=O)C)C(=O)C
InChI
InChI=1S/C8H14O2/c1-5(7(3)9)6(2)8(4)10/h5-6H,1-4H3
InChIKey
GECZPGNLQXZLFU-UHFFFAOYSA-N
Compound name
3,4-dimethylhexane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

148
Patents

142.09938 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.106656 130.7
[M+Na]+ 165.088598 137.0
[M-H]- 141.092104 131.2
[M+NH4]+ 160.133203 152.2
[M+K]+ 181.062538 137.8
[M+H-H2O]+ 125.096640 126.5
[M+HCOO]- 187.097581 150.9
[M+CH3COO]- 201.113231 178.9
[M+Na-2H]- 163.074046 132.0
[M]+ 142.09883142 131.8
[M]- 142.09992858 131.8
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