CID 9794897

[4]-shogaol

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3/b6-5+

InChIKey

PHHDVGGCTAPBHF-AATRIKPKSA-N

Compound name

(E)-1-(4-hydroxy-3-methoxyphenyl)oct-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 28
Patents: 248.14125 Da
Monoisotopic Mass: 2.6
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]+	249.148526	158.3
[M+Na]+	271.130468	164.9
[M-H]-	247.133974	160.2
[M+NH4]+	266.175073	175.2
[M+K]+	287.104408	161.5
[M+H-H2O]+	231.138510	152.0
[M+HCOO]-	293.139451	179.4
[M+CH3COO]-	307.155101	193.6
[M+Na-2H]-	269.115916	160.2
[M]+	248.14070142	161.5
[M]-	248.14179858	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe