CID 2747688

2-(benzylamino)propanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC(C(=O)O)NCC1=CC=CC=C1

InChI

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

InChIKey

RLIHXKPTGKETCC-UHFFFAOYSA-N

Compound name

2-(benzylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 449
Patents: 179.09464 Da
Monoisotopic Mass: 0.1
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	139.2
[M+Na]+	202.083858	144.5
[M-H]-	178.087364	141.2
[M+NH4]+	197.128463	157.9
[M+K]+	218.057798	142.8
[M+H-H2O]+	162.091900	133.1
[M+HCOO]-	224.092841	161.6
[M+CH3COO]-	238.108491	181.4
[M+Na-2H]-	200.069306	144.1
[M]+	179.09409142	137.7
[M]-	179.09518858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe