CID 15553243

N-acetylthioglycine s-ethyl ester

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

CCSC(=O)CNC(=O)C

InChI

InChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)

InChIKey

LLRORYLEZABTBA-UHFFFAOYSA-N

Compound name

S-ethyl 2-acetamidoethanethioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 50
Patents: 161.05106 Da
Monoisotopic Mass: 0.4
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]+	162.05834	134.2
[M+Na]+	184.04028	140.5
[M-H]-	160.04378	134.6
[M+NH4]+	179.08488	155.1
[M+K]+	200.01422	139.7
[M+H-H2O]+	144.04832	128.9
[M+HCOO]-	206.04926	152.2
[M+CH3COO]-	220.06491	178.3
[M+Na-2H]-	182.02573	135.6
[M]+	161.05051	136.7
[M]-	161.05161	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe