CID 788099

37088-66-7

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

COC(=O)C[C@@H](C1=CC=CC=C1)N

InChI

InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1

InChIKey

XKIOBYHZFPTKCZ-VIFPVBQESA-N

Compound name

methyl (3S)-3-amino-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 524
Patents: 179.09464 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]+	180.10192	139.3
[M+Na]+	202.08386	150.0
[M+NH4]+	197.12846	147.1
[M+K]+	218.05780	144.8
[M-H]-	178.08736	141.1
[M+Na-2H]-	200.06931	145.3
[M]+	179.09409	141.1
[M]-	179.09519	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe