CID 14103900

2-amino-3-(benzylamino)propanoic acid dihydrochloride

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

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

InChI

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

InChIKey

GBGMJYPWCZYLAW-UHFFFAOYSA-N

Compound name

2-amino-3-(benzylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 194.10553 Da
Monoisotopic Mass: -2.3
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]+	195.112806	143.1
[M+Na]+	217.094748	147.6
[M-H]-	193.098254	144.5
[M+NH4]+	212.139353	160.5
[M+K]+	233.068688	145.5
[M+H-H2O]+	177.102790	136.5
[M+HCOO]-	239.103731	165.9
[M+CH3COO]-	253.119381	186.0
[M+Na-2H]-	215.080196	147.2
[M]+	194.10498142	139.8
[M]-	194.10607858	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe