CID 2763097

Ethyl l-threoninate

Structural Information

Molecular Formula

C₆H₁₃NO₃

SMILES

CCOC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C6H13NO3/c1-3-10-6(9)5(7)4(2)8/h4-5,8H,3,7H2,1-2H3/t4-,5+/m1/s1

InChIKey

JNTDLWHHJMGLGD-UHNVWZDZSA-N

Compound name

ethyl (2S,3R)-2-amino-3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 167
Patents: 147.08954 Da
Monoisotopic Mass: -0.6
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]+	148.09682	132.9
[M+Na]+	170.07876	138.5
[M-H]-	146.08226	131.4
[M+NH4]+	165.12336	152.9
[M+K]+	186.05270	139.2
[M+H-H2O]+	130.08680	128.0
[M+HCOO]-	192.08774	153.5
[M+CH3COO]-	206.10339	175.8
[M+Na-2H]-	168.06421	134.7
[M]+	147.08899	132.0
[M]-	147.09009	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe