CID 5339365

2-[(4-methylphenyl)amino]butanedioic acid

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

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

InChI

InChI=1S/C11H13NO4/c1-7-2-4-8(5-3-7)12-9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)

InChIKey

YGDMMGDUHBFELF-UHFFFAOYSA-N

Compound name

2-(4-methylanilino)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 223.08446 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]+	224.091736	148.3
[M+Na]+	246.073678	153.5
[M-H]-	222.077184	149.1
[M+NH4]+	241.118283	164.4
[M+K]+	262.047618	151.9
[M+H-H2O]+	206.081720	142.2
[M+HCOO]-	268.082661	168.4
[M+CH3COO]-	282.098311	187.6
[M+Na-2H]-	244.059126	150.3
[M]+	223.08391142	147.2
[M]-	223.08500858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe