CID 16115141

Chembl223232

Structural Information

Molecular Formula

C₁₆H₁₈O₄

SMILES

CC1=CC(=C(C(=C1)C2=CC(=CC(=C2O)CO)C)O)CO

InChI

InChI=1S/C16H18O4/c1-9-3-11(7-17)15(19)13(5-9)14-6-10(2)4-12(8-18)16(14)20/h3-6,17-20H,7-8H2,1-2H3

InChIKey

HFZBSXANKNBBFO-UHFFFAOYSA-N

Compound name

2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-6-(hydroxymethyl)-4-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 274.1205 Da
Monoisotopic Mass: 2.9
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]+	275.127776	162.3
[M+Na]+	297.109718	171.5
[M-H]-	273.113224	165.1
[M+NH4]+	292.154323	176.8
[M+K]+	313.083658	166.5
[M+H-H2O]+	257.117760	156.1
[M+HCOO]-	319.118701	180.7
[M+CH3COO]-	333.134351	194.0
[M+Na-2H]-	295.095166	163.2
[M]+	274.11995142	162.9
[M]-	274.12104858	162.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.