CID 514056

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

Structural Information

Molecular Formula
C20H30O4
SMILES
CCC(=O)C(CCCCCCOC1=CC=C(C=C1)OC)C(=O)CC
InChI
InChI=1S/C20H30O4/c1-4-19(21)18(20(22)5-2)10-8-6-7-9-15-24-17-13-11-16(23-3)12-14-17/h11-14,18H,4-10,15H2,1-3H3
InChIKey
QAFRZMLZDAPVGI-UHFFFAOYSA-N
Compound name
4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

334.21442 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 184.8
[M+Na]+ 357.20364 187.9
[M-H]- 333.20714 186.8
[M+NH4]+ 352.24824 198.2
[M+K]+ 373.17758 185.8
[M+H-H2O]+ 317.21168 176.9
[M+HCOO]- 379.21262 203.9
[M+CH3COO]- 393.22827 214.2
[M+Na-2H]- 355.18909 182.7
[M]+ 334.21387 191.5
[M]- 334.21497 191.5
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

No patent data available for this compound.