CID 76354

6-methyl-2,4-heptanedione

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

1
References

1476
Patents

142.09938 Da
Monoisotopic Mass

1.1
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

literature stripe

Patent stripe

patents stripe