CID 514059

4-[6-(4-hydroxyphenoxy)hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C19H28O4
SMILES
CCC(=O)C(CCCCCCOC1=CC=C(C=C1)O)C(=O)CC
InChI
InChI=1S/C19H28O4/c1-3-18(21)17(19(22)4-2)9-7-5-6-8-14-23-16-12-10-15(20)11-13-16/h10-13,17,20H,3-9,14H2,1-2H3
InChIKey
HFSBLVPMZPDDRF-UHFFFAOYSA-N
Compound name
4-[6-(4-hydroxyphenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

320.19876 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20604 180.6
[M+Na]+ 343.18798 183.7
[M-H]- 319.19148 181.3
[M+NH4]+ 338.23258 193.8
[M+K]+ 359.16192 181.0
[M+H-H2O]+ 303.19602 173.1
[M+HCOO]- 365.19696 198.5
[M+CH3COO]- 379.21261 208.8
[M+Na-2H]- 341.17343 178.5
[M]+ 320.19821 185.0
[M]- 320.19931 185.0
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