CID 85806015

39354-56-8

Structural Information

Molecular Formula

C₁₆H₁₈O₄

SMILES

COC1=C(C(=C(C(=C1)CCC2=CC=CC=C2)O)O)OC

InChI

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

InChIKey

CWSITSYPUXRHCS-UHFFFAOYSA-N

Compound name

3,4-dimethoxy-6-(2-phenylethyl)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.1205 Da
Monoisotopic Mass: 3.4
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	161.7
[M+Na]+	297.109718	170.0
[M-H]-	273.113224	166.5
[M+NH4]+	292.154323	177.1
[M+K]+	313.083658	166.4
[M+H-H2O]+	257.117760	154.5
[M+HCOO]-	319.118701	183.2
[M+CH3COO]-	333.134351	195.9
[M+Na-2H]-	295.095166	165.0
[M]+	274.11995142	165.2
[M]-	274.12104858	165.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.