CID 6063342

Metochalcone

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OC)OC

InChI

InChI=1S/C18H18O4/c1-20-14-7-4-13(5-8-14)6-11-17(19)16-10-9-15(21-2)12-18(16)22-3/h4-12H,1-3H3/b11-6+

InChIKey

HVAKUYCEWDPRCA-IZZDOVSWSA-N

Compound name

(E)-1-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 33
References: 1011
Patents: 298.1205 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]+	299.127776	168.1
[M+Na]+	321.109718	175.8
[M-H]-	297.113224	175.0
[M+NH4]+	316.154323	183.4
[M+K]+	337.083658	172.8
[M+H-H2O]+	281.117760	160.0
[M+HCOO]-	343.118701	191.4
[M+CH3COO]-	357.134351	204.2
[M+Na-2H]-	319.095166	170.8
[M]+	298.11995142	173.4
[M]-	298.12104858	173.4

Literature stripe

literature stripe

Patent stripe

patents stripe