CID 176472654

4-[1,1-bis(3,4-dihydroxyphenyl)ethyl]benzene-1,2-diol

Structural Information

Molecular Formula

C₂₀H₁₈O₆

SMILES

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

InChI

InChI=1S/C20H18O6/c1-20(11-2-5-14(21)17(24)8-11,12-3-6-15(22)18(25)9-12)13-4-7-16(23)19(26)10-13/h2-10,21-26H,1H3

InChIKey

YJGCEDFSGWYOCC-UHFFFAOYSA-N

Compound name

4-[1,1-bis(3,4-dihydroxyphenyl)ethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 354.11035 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]+	355.117626	181.6
[M+Na]+	377.099568	188.9
[M-H]-	353.103074	184.9
[M+NH4]+	372.144173	190.5
[M+K]+	393.073508	183.7
[M+H-H2O]+	337.107610	174.2
[M+HCOO]-	399.108551	195.4
[M+CH3COO]-	413.124201	203.6
[M+Na-2H]-	375.085016	183.3
[M]+	354.10980142	179.8
[M]-	354.11089858	179.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.