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
2
Annotation Hits

0
References

152
Patents

204.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 146.7
[M+Na]+ 227.104258 152.2
[M-H]- 203.107764 149.9
[M+NH4]+ 222.148863 165.4
[M+K]+ 243.078198 150.6
[M+H-H2O]+ 187.112300 140.6
[M+HCOO]- 249.113241 167.8
[M+CH3COO]- 263.128891 188.2
[M+Na-2H]- 225.089706 149.1
[M]+ 204.11449142 147.7
[M]- 204.11558858 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