CID 91528

3,4-dihydroxyphenylethyleneglycol

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

C1=CC(=C(C=C1C(CO)O)O)O

InChI

InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2

InChIKey

MTVWFVDWRVYDOR-UHFFFAOYSA-N

Compound name

4-(1,2-dihydroxyethyl)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 964
References: 2581
Patents: 170.0579 Da
Monoisotopic Mass: -1.0
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]+	171.065176	133.6
[M+Na]+	193.047118	141.1
[M-H]-	169.050624	132.4
[M+NH4]+	188.091723	151.5
[M+K]+	209.021058	138.5
[M+H-H2O]+	153.055160	128.9
[M+HCOO]-	215.056101	152.3
[M+CH3COO]-	229.071751	169.7
[M+Na-2H]-	191.032566	137.6
[M]+	170.05735142	131.5
[M]-	170.05844858	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe