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

137
Patents

330.2559 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.263176 188.6
[M+Na]+ 353.245118 190.4
[M-H]- 329.248624 189.8
[M+NH4]+ 348.289723 202.1
[M+K]+ 369.219058 186.0
[M+H-H2O]+ 313.253160 180.4
[M+HCOO]- 375.254101 207.6
[M+CH3COO]- 389.269751 214.3
[M+Na-2H]- 351.230566 187.2
[M]+ 330.25535142 193.4
[M]- 330.25644858 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