CID 70372

3,4,5-trimethoxyphenylacetic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₅

SMILES

COC1=CC(=CC(=C1OC)OC)CC(=O)O

InChI

InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)

InChIKey

DDSJXCGGOXKGSJ-UHFFFAOYSA-N

Compound name

2-(3,4,5-trimethoxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 778
Patents: 226.08412 Da
Monoisotopic Mass: 0.9
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]+	227.09140	147.4
[M+Na]+	249.07334	158.9
[M+NH4]+	244.11794	153.7
[M+K]+	265.04728	154.7
[M-H]-	225.07684	147.3
[M+Na-2H]-	247.05879	151.6
[M]+	226.08357	148.8
[M]-	226.08467	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe