CID 514348

4-(9-phenylnonyl)heptane-3,5-dione

Structural Information

Molecular Formula
C22H34O2
SMILES
CCC(=O)C(CCCCCCCCCC1=CC=CC=C1)C(=O)CC
InChI
InChI=1S/C22H34O2/c1-3-21(23)20(22(24)4-2)18-14-9-7-5-6-8-11-15-19-16-12-10-13-17-19/h10,12-13,16-17,20H,3-9,11,14-15,18H2,1-2H3
InChIKey
ZYZWCJWUTLUHHC-UHFFFAOYSA-N
Compound name
4-(9-phenylnonyl)heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.2559 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.26318 188.9
[M+Na]+ 353.24512 190.5
[M-H]- 329.24862 190.2
[M+NH4]+ 348.28972 202.3
[M+K]+ 369.21906 186.5
[M+H-H2O]+ 313.25316 180.8
[M+HCOO]- 375.25410 206.9
[M+CH3COO]- 389.26975 215.1
[M+Na-2H]- 351.23057 186.2
[M]+ 330.25535 193.1
[M]- 330.25645 193.1
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

No patent data available for this compound.