CID 77606

N-benzylaminodiacetic acid

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

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

InChI

InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)

InChIKey

SZQUPQVVCLFZLC-UHFFFAOYSA-N

Compound name

2-[benzyl(carboxymethyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 621
Patents: 223.08446 Da
Monoisotopic Mass: -1.3
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	148.4
[M+Na]+	246.073678	153.1
[M-H]-	222.077184	150.2
[M+NH4]+	241.118283	164.9
[M+K]+	262.047618	152.2
[M+H-H2O]+	206.081720	141.7
[M+HCOO]-	268.082661	170.0
[M+CH3COO]-	282.098311	188.8
[M+Na-2H]-	244.059126	151.6
[M]+	223.08391142	148.7
[M]-	223.08500858	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe