CID 10130216

191796-90-4

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

C[C@](C1=CC=CC=C1)(C(=O)OC)N

InChI

InChI=1S/C10H13NO2/c1-10(11,9(12)13-2)8-6-4-3-5-7-8/h3-7H,11H2,1-2H3/t10-/m0/s1

InChIKey

MPSVDCFUZLGFKX-JTQLQIEISA-N

Compound name

methyl (2S)-2-amino-2-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 160
Patents: 179.09464 Da
Monoisotopic Mass: 1.1
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]+	180.10192	138.7
[M+Na]+	202.08386	145.3
[M-H]-	178.08736	141.9
[M+NH4]+	197.12846	158.2
[M+K]+	218.05780	144.1
[M+H-H2O]+	162.09190	133.1
[M+HCOO]-	224.09284	161.5
[M+CH3COO]-	238.10849	182.1
[M+Na-2H]-	200.06931	145.1
[M]+	179.09409	138.2
[M]-	179.09519	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe