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

5
Annotation Hits: 61
References: 1419
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]+	209.11722	143.7
[M+Na]+	231.09916	152.9
[M-H]-	207.10266	148.0
[M+NH4]+	226.14376	163.5
[M+K]+	247.07310	151.4
[M+H-H2O]+	191.10720	137.9
[M+HCOO]-	253.10814	168.3
[M+CH3COO]-	267.12379	189.1
[M+Na-2H]-	229.08461	148.5
[M]+	208.10939	149.6
[M]-	208.11049	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe