CID 16679765

4-amino-2-benzylbutanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

C1=CC=C(C=C1)CC(CCN)C(=O)O

InChI

InChI=1S/C11H15NO2/c12-7-6-10(11(13)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)

InChIKey

XAWSFIVAOWXDCN-UHFFFAOYSA-N

Compound name

4-amino-2-benzylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 193.11028 Da
Monoisotopic Mass: -1.1
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]+	194.117556	144.4
[M+Na]+	216.099498	149.3
[M-H]-	192.103004	145.7
[M+NH4]+	211.144103	162.2
[M+K]+	232.073438	147.0
[M+H-H2O]+	176.107540	138.1
[M+HCOO]-	238.108481	165.8
[M+CH3COO]-	252.124131	183.9
[M+Na-2H]-	214.084946	147.6
[M]+	193.10973142	142.2
[M]-	193.11082858	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe