CID 95174

2922-41-0

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

C1=CC(=CC=C1CC(C(=O)O)N)N

InChI

InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)

InChIKey

CMUHFUGDYMFHEI-UHFFFAOYSA-N

Compound name

2-amino-3-(4-aminophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 74
References: 18459
Patents: 180.08987 Da
Monoisotopic Mass: -2.2
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]+	181.09715	139.0
[M+Na]+	203.07909	148.0
[M+NH4]+	198.12369	145.8
[M+K]+	219.05303	144.2
[M-H]-	179.08259	140.3
[M+Na-2H]-	201.06454	143.5
[M]+	180.08932	140.2
[M]-	180.09042	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe