CID 283555

Nsc-138419

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₅

SMILES

CNC1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C13H16N2O5/c1-14-9-4-2-8(3-5-9)12(18)15-10(13(19)20)6-7-11(16)17/h2-5,10,14H,6-7H2,1H3,(H,15,18)(H,16,17)(H,19,20)

InChIKey

UFBUCKLNZUNJHS-UHFFFAOYSA-N

Compound name

2-[[4-(methylamino)benzoyl]amino]pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 280.10593 Da
Monoisotopic Mass: 0.7
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]+	281.11321	163.6
[M+Na]+	303.09515	169.7
[M+NH4]+	298.13975	167.0
[M+K]+	319.06909	168.0
[M-H]-	279.09865	162.0
[M+Na-2H]-	301.08060	165.0
[M]+	280.10538	163.2
[M]-	280.10648	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe