CID 89317

2-amino-2-phenylbutanoic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c1-2-10(11,9(12)13)8-6-4-3-5-7-8/h3-7H,2,11H2,1H3,(H,12,13)

InChIKey

UBXUDSPYIGPGGP-UHFFFAOYSA-N

Compound name

2-amino-2-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1345
Patents: 179.09464 Da
Monoisotopic Mass: -1.0
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	139.0
[M+Na]+	202.083858	145.1
[M-H]-	178.087364	140.8
[M+NH4]+	197.128463	157.7
[M+K]+	218.057798	143.0
[M+H-H2O]+	162.091900	133.6
[M+HCOO]-	224.092841	160.2
[M+CH3COO]-	238.108491	180.2
[M+Na-2H]-	200.069306	144.9
[M]+	179.09409142	136.7
[M]-	179.09518858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe