CID 389686

Nsc686141

Structural Information

Molecular Formula

C₁₂H₁₃NO₅

SMILES

CN(C1=CC=CC=C1C(=O)O)C(=O)CCC(=O)O

InChI

InChI=1S/C12H13NO5/c1-13(10(14)6-7-11(15)16)9-5-3-2-4-8(9)12(17)18/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)

InChIKey

IAVFCZYWCISZSF-UHFFFAOYSA-N

Compound name

2-[3-carboxypropanoyl(methyl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 251.07938 Da
Monoisotopic Mass: 0.2
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]+	252.08666	153.7
[M+Na]+	274.06860	158.9
[M-H]-	250.07210	155.9
[M+NH4]+	269.11320	169.2
[M+K]+	290.04254	158.5
[M+H-H2O]+	234.07664	147.1
[M+HCOO]-	296.07758	174.4
[M+CH3COO]-	310.09323	194.7
[M+Na-2H]-	272.05405	154.6
[M]+	251.07883	154.9
[M]-	251.07993	154.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.