CID 66495

81-92-5

Structural Information

Molecular Formula

C₂₀H₁₈O₃

SMILES

C1=CC=C(C(=C1)CO)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O

InChI

InChI=1S/C20H18O3/c21-13-16-3-1-2-4-19(16)20(14-5-9-17(22)10-6-14)15-7-11-18(23)12-8-15/h1-12,20-23H,13H2

InChIKey

CREICILGVGNQBH-UHFFFAOYSA-N

Compound name

4-[[2-(hydroxymethyl)phenyl]-(4-hydroxyphenyl)methyl]phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 202
Patents: 306.12558 Da
Monoisotopic Mass: 3.7
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]+	307.132856	171.7
[M+Na]+	329.114798	177.8
[M-H]-	305.118304	177.6
[M+NH4]+	324.159403	183.9
[M+K]+	345.088738	171.9
[M+H-H2O]+	289.122840	163.4
[M+HCOO]-	351.123781	190.3
[M+CH3COO]-	365.139431	199.3
[M+Na-2H]-	327.100246	174.3
[M]+	306.12503142	169.4
[M]-	306.12612858	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe