CID 10248

Elemicin

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

COC1=CC(=CC(=C1OC)OC)CC=C

InChI

InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

InChIKey

BPLQKQKXWHCZSS-UHFFFAOYSA-N

Compound name

1,2,3-trimethoxy-5-prop-2-enylbenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 61
References: 1461
Patents: 208.10994 Da
Monoisotopic Mass: 2.5
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]+	209.117216	143.7
[M+Na]+	231.099158	152.9
[M-H]-	207.102664	148.0
[M+NH4]+	226.143763	163.5
[M+K]+	247.073098	151.4
[M+H-H2O]+	191.107200	137.9
[M+HCOO]-	253.108141	168.3
[M+CH3COO]-	267.123791	189.1
[M+Na-2H]-	229.084606	148.5
[M]+	208.10939142	149.6
[M]-	208.11048858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe