CID 3017835

2-hydroxyethyl gallate

Structural Information

Molecular Formula

C₉H₁₀O₆

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCCO

InChI

InChI=1S/C9H10O6/c10-1-2-15-9(14)5-3-6(11)8(13)7(12)4-5/h3-4,10-13H,1-2H2

InChIKey

NNCBVVNCQYNPPB-UHFFFAOYSA-N

Compound name

2-hydroxyethyl 3,4,5-trihydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 110
Patents: 214.04774 Da
Monoisotopic Mass: 0.2
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]+	215.055016	141.6
[M+Na]+	237.036958	149.6
[M-H]-	213.040464	140.6
[M+NH4]+	232.081563	157.8
[M+K]+	253.010898	147.6
[M+H-H2O]+	197.045000	136.4
[M+HCOO]-	259.045941	160.5
[M+CH3COO]-	273.061591	177.1
[M+Na-2H]-	235.022406	144.6
[M]+	214.04719142	142.5
[M]-	214.04828858	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe