CID 22326368

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

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

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

InChI

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

InChIKey

YBVDQQQEPCEKPR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 268
Patents: 194.10553 Da
Monoisotopic Mass: -2.7
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	143.6
[M+Na]+	217.094748	149.0
[M-H]-	193.098254	144.9
[M+NH4]+	212.139353	161.1
[M+K]+	233.068688	146.7
[M+H-H2O]+	177.102790	137.3
[M+HCOO]-	239.103731	165.7
[M+CH3COO]-	253.119381	186.7
[M+Na-2H]-	215.080196	145.9
[M]+	194.10498142	139.7
[M]-	194.10607858	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe