CID 22174430

2-amino-3-[2-(aminomethyl)phenyl]propanoic acid dihydrochloride

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

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

InChI

InChI=1S/C10H14N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)

InChIKey

RDAKEAJYLGZEEA-UHFFFAOYSA-N

Compound name

2-amino-3-[2-(aminomethyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 82
Patents: 194.10553 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]+	195.11281	143.6
[M+Na]+	217.09475	149.0
[M-H]-	193.09825	144.9
[M+NH4]+	212.13935	161.1
[M+K]+	233.06869	146.7
[M+H-H2O]+	177.10279	137.3
[M+HCOO]-	239.10373	165.7
[M+CH3COO]-	253.11938	186.7
[M+Na-2H]-	215.08020	145.9
[M]+	194.10498	139.7
[M]-	194.10608	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe