CID 83800

1,3-hexanedione, 5-methyl-1-phenyl-

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

142
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 146.7
[M+Na]+ 227.10426 152.2
[M-H]- 203.10776 149.9
[M+NH4]+ 222.14886 165.4
[M+K]+ 243.07820 150.6
[M+H-H2O]+ 187.11230 140.6
[M+HCOO]- 249.11324 167.8
[M+CH3COO]- 263.12889 188.2
[M+Na-2H]- 225.08971 149.1
[M]+ 204.11449 147.7
[M]- 204.11559 147.7
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