CID 117804

Methyleugenolglycol

Structural Information

Molecular Formula

C₁₁H₁₆O₄

SMILES

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

InChI

InChI=1S/C11H16O4/c1-14-10-4-3-8(5-9(13)7-12)6-11(10)15-2/h3-4,6,9,12-13H,5,7H2,1-2H3

InChIKey

NZKYZDCTLPYISK-UHFFFAOYSA-N

Compound name

3-(3,4-dimethoxyphenyl)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 212.10486 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]+	213.11214	146.0
[M+Na]+	235.09408	153.1
[M-H]-	211.09758	147.2
[M+NH4]+	230.13868	163.7
[M+K]+	251.06802	151.6
[M+H-H2O]+	195.10212	140.3
[M+HCOO]-	257.10306	166.8
[M+CH3COO]-	271.11871	183.5
[M+Na-2H]-	233.07953	149.5
[M]+	212.10431	148.8
[M]-	212.10541	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe