CID 428291

792132-38-8

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

CCOC(=O)C(CSC)N

InChI

InChI=1S/C6H13NO2S/c1-3-9-6(8)5(7)4-10-2/h5H,3-4,7H2,1-2H3

InChIKey

SOUTVWYPVSFHNV-UHFFFAOYSA-N

Compound name

ethyl 2-amino-3-methylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 163.0667 Da
Monoisotopic Mass: 0.3
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]+	164.073976	135.6
[M+Na]+	186.055918	141.5
[M-H]-	162.059424	135.4
[M+NH4]+	181.100523	156.1
[M+K]+	202.029858	140.9
[M+H-H2O]+	146.063960	130.1
[M+HCOO]-	208.064901	152.7
[M+CH3COO]-	222.080551	179.2
[M+Na-2H]-	184.041366	135.9
[M]+	163.06615142	137.8
[M]-	163.06724858	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe