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

literature stripe

Patent stripe

patents stripe