CID 5387866

Nsc628749

Structural Information

Molecular Formula

C₁₅H₁₁ClO₃

SMILES

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

InChI

InChI=1S/C15H11ClO3/c16-11-4-8-15(19)13(9-11)14(18)7-3-10-1-5-12(17)6-2-10/h1-9,17,19H/b7-3+

InChIKey

KXLQQFWERKUYLC-XVNBXDOJSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 274.03967 Da
Monoisotopic Mass: 4.2
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]+	275.04695	157.9
[M+Na]+	297.02889	167.0
[M-H]-	273.03239	162.5
[M+NH4]+	292.07349	173.8
[M+K]+	313.00283	160.5
[M+H-H2O]+	257.03693	152.2
[M+HCOO]-	319.03787	174.5
[M+CH3COO]-	333.05352	192.0
[M+Na-2H]-	295.01434	160.8
[M]+	274.03912	159.3
[M]-	274.04022	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe