CID 12184746

1352824-66-8

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

COC(=O)C[C@H](COCC1=CC=CC=C1)N

InChI

InChI=1S/C12H17NO3/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3/t11-/m1/s1

InChIKey

ADCAWILRZRUZIT-LLVKDONJSA-N

Compound name

methyl (3R)-3-amino-4-phenylmethoxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 223.12085 Da
Monoisotopic Mass: 0.5
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]+	224.128126	151.7
[M+Na]+	246.110068	156.6
[M-H]-	222.113574	154.2
[M+NH4]+	241.154673	169.1
[M+K]+	262.084008	155.5
[M+H-H2O]+	206.118110	144.7
[M+HCOO]-	268.119051	174.6
[M+CH3COO]-	282.134701	190.8
[M+Na-2H]-	244.095516	155.0
[M]+	223.12030142	153.2
[M]-	223.12139858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe