CID 589537

Methyl 5-(4-octoxyphenyl)penta-2,4-dienoate

Structural Information

Molecular Formula

C₂₀H₂₈O₃

SMILES

CCCCCCCCOC1=CC=C(C=C1)C=CC=CC(=O)OC

InChI

InChI=1S/C20H28O3/c1-3-4-5-6-7-10-17-23-19-15-13-18(14-16-19)11-8-9-12-20(21)22-2/h8-9,11-16H,3-7,10,17H2,1-2H3

InChIKey

GIOFWIKYXZMRKU-UHFFFAOYSA-N

Compound name

methyl 5-(4-octoxyphenyl)penta-2,4-dienoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.20386 Da
Monoisotopic Mass: 6.2
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]+	317.211136	180.5
[M+Na]+	339.193078	184.9
[M-H]-	315.196584	182.6
[M+NH4]+	334.237683	195.1
[M+K]+	355.167018	180.5
[M+H-H2O]+	299.201120	172.8
[M+HCOO]-	361.202061	201.7
[M+CH3COO]-	375.217711	207.8
[M+Na-2H]-	337.178526	180.9
[M]+	316.20331142	186.2
[M]-	316.20440858	186.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.