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
2
Annotation Hits

0
References

1564
Patents

358.28717 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.29445 197.7
[M+Na]+ 381.27639 198.6
[M-H]- 357.27989 198.4
[M+NH4]+ 376.32099 210.0
[M+K]+ 397.25033 193.7
[M+H-H2O]+ 341.28443 189.1
[M+HCOO]- 403.28537 216.0
[M+CH3COO]- 417.30102 220.2
[M+Na-2H]- 379.26184 195.2
[M]+ 358.28662 203.2
[M]- 358.28772 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