CID 225173

N-benzyl-beta-alanine

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

C1=CC=C(C=C1)CNCCC(=O)O

InChI

InChI=1S/C10H13NO2/c12-10(13)6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13)

InChIKey

QRDUQWYMGXZIKM-UHFFFAOYSA-N

Compound name

3-(benzylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 162
Patents: 179.09464 Da
Monoisotopic Mass: -1.5
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]+	180.10192	139.4
[M+Na]+	202.08386	150.0
[M+NH4]+	197.12846	147.0
[M+K]+	218.05780	144.1
[M-H]-	178.08736	141.0
[M+Na-2H]-	200.06931	145.5
[M]+	179.09409	141.1
[M]-	179.09519	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe