CID 122605

Ethyl 3,4-dimethoxymandelate

Structural Information

Molecular Formula

C₁₂H₁₆O₅

SMILES

CCOC(=O)C(C1=CC(=C(C=C1)OC)OC)O

InChI

InChI=1S/C12H16O5/c1-4-17-12(14)11(13)8-5-6-9(15-2)10(7-8)16-3/h5-7,11,13H,4H2,1-3H3

InChIKey

TXKORQPSJUQGFY-UHFFFAOYSA-N

Compound name

ethyl 2-(3,4-dimethoxyphenyl)-2-hydroxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 240.09978 Da
Monoisotopic Mass: 1.5
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]+	241.10706	152.2
[M+Na]+	263.08900	162.8
[M+NH4]+	258.13360	158.2
[M+K]+	279.06294	158.9
[M-H]-	239.09250	151.8
[M+Na-2H]-	261.07445	156.0
[M]+	240.09923	153.3
[M]-	240.10033	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe