CID 36203

Methyl ((2-aminoethyl)thio)glycolate hydrochloride

Structural Information

Molecular Formula

C₅H₁₁NO₃S

SMILES

COC(=O)C(O)SCCN

InChI

InChI=1S/C5H11NO3S/c1-9-4(7)5(8)10-3-2-6/h5,8H,2-3,6H2,1H3

InChIKey

JWZNIKLDIAKWRJ-UHFFFAOYSA-N

Compound name

methyl 2-(2-aminoethylsulfanyl)-2-hydroxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 165.04596 Da
Monoisotopic Mass: -0.7
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]+	166.053236	134.5
[M+Na]+	188.035178	140.2
[M-H]-	164.038684	132.9
[M+NH4]+	183.079783	154.0
[M+K]+	204.009118	139.3
[M+H-H2O]+	148.043220	129.1
[M+HCOO]-	210.044161	150.6
[M+CH3COO]-	224.059811	175.7
[M+Na-2H]-	186.020626	134.9
[M]+	165.04541142	135.8
[M]-	165.04650858	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe