CID 89727

22480-91-7

Structural Information

Molecular Formula

C₁₁H₁₄O₅

SMILES

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

InChI

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

InChIKey

ZMWCKCLDAQWIDA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 188
Patents: 226.08412 Da
Monoisotopic Mass: 1.2
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]+	227.091396	145.7
[M+Na]+	249.073338	154.3
[M-H]-	225.076844	148.7
[M+NH4]+	244.117943	163.7
[M+K]+	265.047278	153.8
[M+H-H2O]+	209.081380	139.9
[M+HCOO]-	271.082321	168.4
[M+CH3COO]-	285.097971	188.6
[M+Na-2H]-	247.058786	149.3
[M]+	226.08357142	151.6
[M]-	226.08466858	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe