CID 15825654

5-methylheptane-2,4-dione

Structural Information

Molecular Formula
C8H14O2
SMILES
CCC(C)C(=O)CC(=O)C
InChI
InChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h6H,4-5H2,1-3H3
InChIKey
VMPZHUZUESBODJ-UHFFFAOYSA-N
Compound name
5-methylheptane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

428
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 131.2
[M+Na]+ 165.088598 137.6
[M-H]- 141.092104 131.5
[M+NH4]+ 160.133203 152.7
[M+K]+ 181.062538 138.0
[M+H-H2O]+ 125.096640 126.8
[M+HCOO]- 187.097581 152.3
[M+CH3COO]- 201.113231 177.9
[M+Na-2H]- 163.074046 133.6
[M]+ 142.09883142 132.8
[M]- 142.09992858 132.8
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