CID 83800

5-methyl-1-phenylhexane-1,3-dione

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(C)CC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H16O2/c1-10(2)8-12(14)9-13(15)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey
XVTWRQCEQFDSBK-UHFFFAOYSA-N
Compound name
5-methyl-1-phenylhexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

204.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 147.2
[M+Na]+ 227.10426 158.5
[M+NH4]+ 222.14886 154.7
[M+K]+ 243.07820 152.8
[M-H]- 203.10776 148.3
[M+Na-2H]- 225.08971 152.7
[M]+ 204.11449 148.9
[M]- 204.11559 148.9
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