CID 82014

Eugenyl propionate

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

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

InChI

InChI=1S/C13H16O3/c1-4-6-10-7-8-11(12(9-10)15-3)16-13(14)5-2/h4,7-9H,1,5-6H2,2-3H3

InChIKey

GZKIAPLXSBWPRY-UHFFFAOYSA-N

Compound name

(2-methoxy-4-prop-2-enylphenyl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 220.10994 Da
Monoisotopic Mass: 2.8
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]+	221.11722	148.1
[M+Na]+	243.09916	156.0
[M-H]-	219.10266	151.9
[M+NH4]+	238.14376	167.0
[M+K]+	259.07310	154.1
[M+H-H2O]+	203.10720	142.1
[M+HCOO]-	265.10814	171.5
[M+CH3COO]-	279.12379	190.2
[M+Na-2H]-	241.08461	151.7
[M]+	220.10939	152.6
[M]-	220.11049	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe