CID 139596232

Dtxsid301028602

Structural Information

Molecular Formula

C₁₂H₁₃NO₅

SMILES

CC1=C(C(=CC=C1)C)N(CC(=O)O)C(=O)C(=O)O

InChI

InChI=1S/C12H13NO5/c1-7-4-3-5-8(2)10(7)13(6-9(14)15)11(16)12(17)18/h3-5H,6H2,1-2H3,(H,14,15)(H,17,18)

InChIKey

NIHIWXSBMGLAAJ-UHFFFAOYSA-N

Compound name

2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 251.07938 Da
Monoisotopic Mass: 1.6
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]+	252.086656	153.0
[M+Na]+	274.068598	159.2
[M-H]-	250.072104	155.6
[M+NH4]+	269.113203	168.9
[M+K]+	290.042538	158.9
[M+H-H2O]+	234.076640	146.8
[M+HCOO]-	296.077581	173.8
[M+CH3COO]-	310.093231	195.4
[M+Na-2H]-	272.054046	153.3
[M]+	251.07883142	154.5
[M]-	251.07992858	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.