CID 146167

Danielone

Structural Information

Molecular Formula

C₁₀H₁₂O₅

SMILES

COC1=CC(=CC(=C1O)OC)C(=O)CO

InChI

InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3

InChIKey

ZTBAPEIDNUHRNC-UHFFFAOYSA-N

Compound name

2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 122
Patents: 212.06847 Da
Monoisotopic Mass: -0.4
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]+	213.07575	141.9
[M+Na]+	235.05769	150.4
[M-H]-	211.06119	143.6
[M+NH4]+	230.10229	159.7
[M+K]+	251.03163	149.3
[M+H-H2O]+	195.06573	136.4
[M+HCOO]-	257.06667	163.4
[M+CH3COO]-	271.08232	183.1
[M+Na-2H]-	233.04314	145.4
[M]+	212.06792	145.5
[M]-	212.06902	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe