CID 49344

(+-)-3-(p-tolyl)-4-aminobutyric acid hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CC1=CC=C(C=C1)C(CC(=O)O)CN

InChI

InChI=1S/C11H15NO2/c1-8-2-4-9(5-3-8)10(7-12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)

InChIKey

MSZRPURXKHMSFF-UHFFFAOYSA-N

Compound name

4-amino-3-(4-methylphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 31
Patents: 193.11028 Da
Monoisotopic Mass: -1.2
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	144.0
[M+Na]+	216.099498	149.9
[M-H]-	192.103004	145.7
[M+NH4]+	211.144103	162.2
[M+K]+	232.073438	147.6
[M+H-H2O]+	176.107540	138.0
[M+HCOO]-	238.108481	165.4
[M+CH3COO]-	252.124131	185.1
[M+Na-2H]-	214.084946	146.5
[M]+	193.10973142	142.2
[M]-	193.11082858	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe