CID 3013982

4-methylheptane-3,5-dione

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

108
Patents

142.09938 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 131.2
[M+Na]+ 165.08860 137.6
[M-H]- 141.09210 131.5
[M+NH4]+ 160.13320 152.7
[M+K]+ 181.06254 138.0
[M+H-H2O]+ 125.09664 126.8
[M+HCOO]- 187.09758 152.3
[M+CH3COO]- 201.11323 177.9
[M+Na-2H]- 163.07405 133.6
[M]+ 142.09883 132.8
[M]- 142.09993 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