CID 87027

1-phenyl-1,3-octadecanedione

Structural Information

Molecular Formula
C24H38O2
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3
InChIKey
BKUAQOCVPRDREL-UHFFFAOYSA-N
Compound name
1-phenyloctadecane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1572
Patents

358.28717 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.294446 197.7
[M+Na]+ 381.276388 198.6
[M-H]- 357.279894 198.4
[M+NH4]+ 376.320993 210.0
[M+K]+ 397.250328 193.7
[M+H-H2O]+ 341.284430 189.1
[M+HCOO]- 403.285371 216.0
[M+CH3COO]- 417.301021 220.2
[M+Na-2H]- 379.261836 195.2
[M]+ 358.28662142 203.2
[M]- 358.28771858 203.2
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