CID 17244971

3-[(3-methoxyphenyl)amino]propanoic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

COC1=CC=CC(=C1)NCCC(=O)O

InChI

InChI=1S/C10H13NO3/c1-14-9-4-2-3-8(7-9)11-6-5-10(12)13/h2-4,7,11H,5-6H2,1H3,(H,12,13)

InChIKey

GXUUIWAHDCGIFS-UHFFFAOYSA-N

Compound name

3-(3-methoxyanilino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 195.08954 Da
Monoisotopic Mass: 1.9
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]+	196.09682	141.2
[M+Na]+	218.07876	147.6
[M-H]-	194.08226	143.5
[M+NH4]+	213.12336	159.5
[M+K]+	234.05270	146.0
[M+H-H2O]+	178.08680	135.0
[M+HCOO]-	240.08774	164.8
[M+CH3COO]-	254.10339	183.8
[M+Na-2H]-	216.06421	146.7
[M]+	195.08899	142.1
[M]-	195.09009	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe