CID 514318

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

Structural Information

Molecular Formula

C₂₀H₃₀O₃

SMILES

CCC(=O)C(CCCCCCC1=CC=C(C=C1)OC)C(=O)CC

InChI

InChI=1S/C20H30O3/c1-4-19(21)18(20(22)5-2)11-9-7-6-8-10-16-12-14-17(23-3)15-13-16/h12-15,18H,4-11H2,1-3H3

InChIKey

OVYZGHPMXYUIAX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 318.21948 Da
Monoisotopic Mass: 5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe