CID 13483447

Methyl (2s,3r)-2-(benzylamino)-3-hydroxybutanoate

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

C[C@H]([C@@H](C(=O)OC)NCC1=CC=CC=C1)O

InChI

InChI=1S/C12H17NO3/c1-9(14)11(12(15)16-2)13-8-10-6-4-3-5-7-10/h3-7,9,11,13-14H,8H2,1-2H3/t9-,11+/m1/s1

InChIKey

VRFBWLFXARAYAP-KOLCDFICSA-N

Compound name

methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 223.12085 Da
Monoisotopic Mass: 1.0
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	151.9
[M+Na]+	246.110068	156.1
[M-H]-	222.113574	153.6
[M+NH4]+	241.154673	168.8
[M+K]+	262.084008	155.0
[M+H-H2O]+	206.118110	145.3
[M+HCOO]-	268.119051	172.9
[M+CH3COO]-	282.134701	189.8
[M+Na-2H]-	244.095516	154.5
[M]+	223.12030142	151.8
[M]-	223.12139858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe