CID 87597

2,6-dimethyl-3,5-heptanedione

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C)C(=O)CC(=O)C(C)C
InChI
InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3
InChIKey
CEGGECULKVTYMM-UHFFFAOYSA-N
Compound name
2,6-dimethylheptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2629
Patents

156.11504 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 135.5
[M+Na]+ 179.104258 141.3
[M-H]- 155.107764 135.8
[M+NH4]+ 174.148863 156.5
[M+K]+ 195.078198 141.9
[M+H-H2O]+ 139.112300 131.1
[M+HCOO]- 201.113241 155.4
[M+CH3COO]- 215.128891 181.9
[M+Na-2H]- 177.089706 136.2
[M]+ 156.11449142 137.0
[M]- 156.11558858 137.0
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