CID 5346228

2373-93-5

Structural Information

Molecular Formula

C₁₇H₁₄O₄

SMILES

COC1=CC=C(C=C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C17H14O4/c1-19-14-6-4-13(5-7-14)15(18)8-2-12-3-9-16-17(10-12)21-11-20-16/h2-10H,11H2,1H3/b8-2+

InChIKey

LBZPKCQXIJFJKS-KRXBUXKQSA-N

Compound name

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 282.0892 Da
Monoisotopic Mass: 3.8
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]+	283.096476	163.2
[M+Na]+	305.078418	171.1
[M-H]-	281.081924	172.2
[M+NH4]+	300.123023	179.0
[M+K]+	321.052358	169.7
[M+H-H2O]+	265.086460	156.5
[M+HCOO]-	327.087401	184.1
[M+CH3COO]-	341.103051	198.3
[M+Na-2H]-	303.063866	168.0
[M]+	282.08865142	167.1
[M]-	282.08974858	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe