CID 5708903

Chalcone 4 hydrate

Structural Information

Molecular Formula

C₁₆H₁₃ClO₃

SMILES

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

InChI

InChI=1S/C16H13ClO3/c1-20-16-10-11(3-9-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-10,19H,1H3/b8-2+

InChIKey

KCTNGNPVURILGU-KRXBUXKQSA-N

Compound name

(E)-1-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 110
Patents: 288.05533 Da
Monoisotopic Mass: 4.0
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]+	289.06261	163.3
[M+Na]+	311.04455	178.6
[M+NH4]+	306.08915	171.2
[M+K]+	327.01849	170.6
[M-H]-	287.04805	166.8
[M+Na-2H]-	309.03000	171.4
[M]+	288.05478	166.8
[M]-	288.05588	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe