CID 19900903

1-phenyl-1,3-hexadecanedione

Structural Information

Molecular Formula
C22H34O2
SMILES
CCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)19-22(24)20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3
InChIKey
PYPCDBLMVZWDGV-UHFFFAOYSA-N
Compound name
1-phenylhexadecane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

330.2559 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.26318 188.6
[M+Na]+ 353.24512 190.4
[M-H]- 329.24862 189.8
[M+NH4]+ 348.28972 202.1
[M+K]+ 369.21906 186.0
[M+H-H2O]+ 313.25316 180.4
[M+HCOO]- 375.25410 207.6
[M+CH3COO]- 389.26975 214.3
[M+Na-2H]- 351.23057 187.2
[M]+ 330.25535 193.4
[M]- 330.25645 193.4
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