CID 514319

4-[6-(2-methoxyphenyl)hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C20H30O3
SMILES
CCC(=O)C(CCCCCCC1=CC=CC=C1OC)C(=O)CC
InChI
InChI=1S/C20H30O3/c1-4-18(21)17(19(22)5-2)14-9-7-6-8-12-16-13-10-11-15-20(16)23-3/h10-11,13,15,17H,4-9,12,14H2,1-3H3
InChIKey
UDVVUUMBQIQRKD-UHFFFAOYSA-N
Compound name
4-[6-(2-methoxyphenyl)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

318.21948 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 181.8
[M+Na]+ 341.20870 185.1
[M-H]- 317.21220 183.8
[M+NH4]+ 336.25330 196.0
[M+K]+ 357.18264 182.3
[M+H-H2O]+ 301.21674 174.2
[M+HCOO]- 363.21768 200.7
[M+CH3COO]- 377.23333 212.3
[M+Na-2H]- 339.19415 179.6
[M]+ 318.21893 187.1
[M]- 318.22003 187.1
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.