CID 111696

1-phenyldecane-1,3-dione

Structural Information

Molecular Formula
C16H22O2
SMILES
CCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C16H22O2/c1-2-3-4-5-9-12-15(17)13-16(18)14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKey
IFQULAPKPYIHBS-UHFFFAOYSA-N
Compound name
1-phenyldecane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

270
Patents

246.16199 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16927 160.9
[M+Na]+ 269.15121 165.4
[M-H]- 245.15471 163.4
[M+NH4]+ 264.19581 177.9
[M+K]+ 285.12515 162.5
[M+H-H2O]+ 229.15925 154.0
[M+HCOO]- 291.16019 182.0
[M+CH3COO]- 305.17584 196.4
[M+Na-2H]- 267.13666 162.9
[M]+ 246.16144 163.6
[M]- 246.16254 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe