CID 5158929

Schembl11508408

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂

SMILES

C1=CC(=CC=C1CN)CNCCC(=O)O

InChI

InChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)

InChIKey

IHQRRZIPLZXOKB-UHFFFAOYSA-N

Compound name

3-[[4-(aminomethyl)phenyl]methylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 208.12119 Da
Monoisotopic Mass: -2.6
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]+	209.128466	146.9
[M+Na]+	231.110408	152.1
[M-H]-	207.113914	148.4
[M+NH4]+	226.155013	164.1
[M+K]+	247.084348	149.3
[M+H-H2O]+	191.118450	140.2
[M+HCOO]-	253.119391	170.3
[M+CH3COO]-	267.135041	189.3
[M+Na-2H]-	229.095856	151.0
[M]+	208.12064142	145.0
[M]-	208.12173858	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe