CID 487523

Ethiin

Structural Information

Molecular Formula

C₅H₁₁NO₃S

SMILES

CCS(=O)CC(C(=O)O)N

InChI

InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

InChIKey

CSZTZFUEOCFFJH-UHFFFAOYSA-N

Compound name

2-amino-3-ethylsulfinylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 68
Patents: 165.04596 Da
Monoisotopic Mass: -4.0
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]+	166.05324	134.7
[M+Na]+	188.03518	141.1
[M+NH4]+	183.07978	140.7
[M+K]+	204.00912	137.2
[M-H]-	164.03868	132.2
[M+Na-2H]-	186.02063	135.0
[M]+	165.04541	134.8
[M]-	165.04651	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe