CID 736164

5067-23-2

Structural Information

Molecular Formula

C₁₆H₁₃ClO₃

SMILES

CC1=CC(=C(C=C1Cl)C(=O)CC(=O)C2=CC=CC=C2)O

InChI

InChI=1S/C16H13ClO3/c1-10-7-15(19)12(8-13(10)17)16(20)9-14(18)11-5-3-2-4-6-11/h2-8,19H,9H2,1H3

InChIKey

XNOUEBNIOPXNAO-UHFFFAOYSA-N

Compound name

1-(5-chloro-2-hydroxy-4-methylphenyl)-3-phenylpropane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 288.05533 Da
Monoisotopic Mass: 4.3
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	162.8
[M+Na]+	311.04455	177.8
[M+NH4]+	306.08915	170.6
[M+K]+	327.01849	170.6
[M-H]-	287.04805	166.2
[M+Na-2H]-	309.03000	170.6
[M]+	288.05478	166.2
[M]-	288.05588	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe