CID 10805

Vanylglycol

Structural Information

Molecular Formula

C₉H₁₂O₄

SMILES

COC1=C(C=CC(=C1)C(CO)O)O

InChI

InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3

InChIKey

FBWPWWWZWKPJFL-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3318
References: 1089
Patents: 184.07356 Da
Monoisotopic Mass: -0.7
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]+	185.08084	137.7
[M+Na]+	207.06278	148.5
[M+NH4]+	202.10738	144.4
[M+K]+	223.03672	144.7
[M-H]-	183.06628	137.3
[M+Na-2H]-	205.04823	142.0
[M]+	184.07301	138.8
[M]-	184.07411	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe