CID 3085213

Eugenyl isovalerate

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC(C)CC(=O)OC1=C(C=C(C=C1)CC=C)OC

InChI

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

InChIKey

PLUVLWUSXQCTNH-UHFFFAOYSA-N

Compound name

(2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 86
Patents: 248.14125 Da
Monoisotopic Mass: 3.6
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]+	249.14853	157.5
[M+Na]+	271.13047	164.3
[M-H]-	247.13397	161.0
[M+NH4]+	266.17507	175.1
[M+K]+	287.10441	162.3
[M+H-H2O]+	231.13851	151.1
[M+HCOO]-	293.13945	179.2
[M+CH3COO]-	307.15510	197.1
[M+Na-2H]-	269.11592	158.7
[M]+	248.14070	162.0
[M]-	248.14180	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe