CID 425861

Methyl 2-amino-3-(methylsulfanyl)propanoate hydrochloride

Structural Information

Molecular Formula

C₅H₁₁NO₂S

SMILES

COC(=O)C(CSC)N

InChI

InChI=1S/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3

InChIKey

OMBVLJSHPJLTKD-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-methylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 149.05106 Da
Monoisotopic Mass: -0.1
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]+	150.058336	131.1
[M+Na]+	172.040278	137.5
[M-H]-	148.043784	131.1
[M+NH4]+	167.084883	152.2
[M+K]+	188.014218	137.1
[M+H-H2O]+	132.048320	125.8
[M+HCOO]-	194.049261	148.5
[M+CH3COO]-	208.064911	176.2
[M+Na-2H]-	170.025726	131.9
[M]+	149.05051142	132.9
[M]-	149.05160858	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe