CID 53895073

457654-76-1

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

COC(=O)[C@H](CC1=CC(=CC=C1)Cl)N

InChI

InChI=1S/C10H12ClNO2/c1-14-10(13)9(12)6-7-3-2-4-8(11)5-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1

InChIKey

HTDYPZMXWSPHDI-VIFPVBQESA-N

Compound name

methyl (2S)-2-amino-3-(3-chlorophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 213.05565 Da
Monoisotopic Mass: 1.8
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]+	214.062926	144.8
[M+Na]+	236.044868	152.4
[M-H]-	212.048374	148.0
[M+NH4]+	231.089473	163.9
[M+K]+	252.018808	149.2
[M+H-H2O]+	196.052910	139.7
[M+HCOO]-	258.053851	163.6
[M+CH3COO]-	272.069501	187.7
[M+Na-2H]-	234.030316	148.0
[M]+	213.05510142	146.6
[M]-	213.05619858	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe