CID 855034

59893-89-9

Structural Information

Molecular Formula

C₁₁H₁₃NO₅

SMILES

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

InChI

InChI=1S/C11H13NO5/c1-16-8-4-3-7(5-9(8)17-2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)

InChIKey

GQAFLXWXUIESMQ-UHFFFAOYSA-N

Compound name

2-[(3,4-dimethoxybenzoyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 239.07938 Da
Monoisotopic Mass: 1.0
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]+	240.08666	149.8
[M+Na]+	262.06860	156.5
[M-H]-	238.07210	152.3
[M+NH4]+	257.11320	166.4
[M+K]+	278.04254	155.9
[M+H-H2O]+	222.07664	143.3
[M+HCOO]-	284.07758	172.7
[M+CH3COO]-	298.09323	191.9
[M+Na-2H]-	260.05405	153.0
[M]+	239.07883	153.0
[M]-	239.07993	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe