CID 56973687

N-benzyl-3,3'-iminodipropionic acid

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

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

InChI

InChI=1S/C13H17NO4/c15-12(16)6-8-14(9-7-13(17)18)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)(H,17,18)

InChIKey

KSTIKMRBVZTNLX-UHFFFAOYSA-N

Compound name

3-[benzyl(2-carboxyethyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 251.11575 Da
Monoisotopic Mass: -1.5
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]+	252.12303	157.8
[M+Na]+	274.10497	166.1
[M+NH4]+	269.14957	163.1
[M+K]+	290.07891	162.2
[M-H]-	250.10847	157.5
[M+Na-2H]-	272.09042	161.3
[M]+	251.11520	158.4
[M]-	251.11630	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe