CID 514343

4-[3-(4-hydroxyphenyl)propyl]heptane-3,5-dione

Structural Information

Molecular Formula
C16H22O3
SMILES
CCC(=O)C(CCCC1=CC=C(C=C1)O)C(=O)CC
InChI
InChI=1S/C16H22O3/c1-3-15(18)14(16(19)4-2)7-5-6-12-8-10-13(17)11-9-12/h8-11,14,17H,3-7H2,1-2H3
InChIKey
AAQVXOVRNYGZBM-UHFFFAOYSA-N
Compound name
4-[3-(4-hydroxyphenyl)propyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.1569 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.16418 163.6
[M+Na]+ 285.14612 168.3
[M-H]- 261.14962 165.1
[M+NH4]+ 280.19072 179.5
[M+K]+ 301.12006 165.6
[M+H-H2O]+ 245.15416 157.1
[M+HCOO]- 307.15510 182.4
[M+CH3COO]- 321.17075 197.8
[M+Na-2H]- 283.13157 163.2
[M]+ 262.15635 165.6
[M]- 262.15745 165.6
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

No patent data available for this compound.