CID 10039032

1-phenyl-1,3-dodecanedione

Structural Information

Molecular Formula
C18H26O2
SMILES
CCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-11-14-17(19)15-18(20)16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChIKey
DNOUOXHKVWWDSS-UHFFFAOYSA-N
Compound name
1-phenyldodecane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

274.19327 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20055 169.7
[M+Na]+ 297.18249 180.3
[M+NH4]+ 292.22709 176.5
[M+K]+ 313.15643 172.5
[M-H]- 273.18599 170.8
[M+Na-2H]- 295.16794 174.2
[M]+ 274.19272 171.4
[M]- 274.19382 171.4
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