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: 138
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]+	180.101916	138.6
[M+Na]+	202.083858	144.2
[M-H]-	178.087364	140.5
[M+NH4]+	197.128463	157.4
[M+K]+	218.057798	142.0
[M+H-H2O]+	162.091900	132.4
[M+HCOO]-	224.092841	162.0
[M+CH3COO]-	238.108491	180.6
[M+Na-2H]-	200.069306	144.8
[M]+	179.09409142	137.7
[M]-	179.09518858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe