CID 5286927

Chembl2030818

Structural Information

Molecular Formula

C₁₆H₁₃ClO₃

SMILES

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

InChI

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

InChIKey

WGKASIDCKLLXKI-XBXARRHUSA-N

Compound name

(E)-1-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 288.05533 Da
Monoisotopic Mass: 4.5
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]+	289.06261	162.2
[M+Na]+	311.04455	171.3
[M-H]-	287.04805	167.9
[M+NH4]+	306.08915	178.2
[M+K]+	327.01849	165.4
[M+H-H2O]+	271.05259	155.9
[M+HCOO]-	333.05353	179.9
[M+CH3COO]-	347.06918	197.4
[M+Na-2H]-	309.03000	165.0
[M]+	288.05478	165.8
[M]-	288.05588	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe