CID 579813

3,4-diethoxyphenylacetic acid

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CCOC1=C(C=C(C=C1)CC(=O)O)OCC

InChI

InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)

InChIKey

FIKUHWAANCXBGJ-UHFFFAOYSA-N

Compound name

2-(3,4-diethoxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 93
Patents: 224.10486 Da
Monoisotopic Mass: 2.0
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]+	225.11214	149.3
[M+Na]+	247.09408	160.7
[M+NH4]+	242.13868	156.0
[M+K]+	263.06802	155.4
[M-H]-	223.09758	149.7
[M+Na-2H]-	245.07953	153.9
[M]+	224.10431	150.8
[M]-	224.10541	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe