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

literature stripe

Patent stripe

patents stripe