CID 64808

2-amino-3-phenylbutanoic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)

InChIKey

IRZQDMYEJPNDEN-UHFFFAOYSA-N

Compound name

2-amino-3-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 17
References: 3540
Patents: 179.09464 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]+	180.101916	140.1
[M+Na]+	202.083858	145.2
[M-H]-	178.087364	141.7
[M+NH4]+	197.128463	158.4
[M+K]+	218.057798	143.6
[M+H-H2O]+	162.091900	134.1
[M+HCOO]-	224.092841	160.8
[M+CH3COO]-	238.108491	181.8
[M+Na-2H]-	200.069306	142.6
[M]+	179.09409142	136.9
[M]-	179.09518858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe