CID 7175949

1245606-65-8

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

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

InChI

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

InChIKey

WKTWPAVCKXHOQH-VIFPVBQESA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 213.05565 Da
Monoisotopic Mass: 1.3
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]+	214.06293	144.2
[M+Na]+	236.04487	156.0
[M+NH4]+	231.08947	152.2
[M+K]+	252.01881	150.2
[M-H]-	212.04837	146.0
[M+Na-2H]-	234.03032	150.0
[M]+	213.05510	146.5
[M]-	213.05620	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe