CID 115912

Ethanethiol, 2-(acetoacetylamino)-

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

CC(=O)CC(=O)NCCS

InChI

InChI=1S/C6H11NO2S/c1-5(8)4-6(9)7-2-3-10/h10H,2-4H2,1H3,(H,7,9)

InChIKey

HGFWQRPSTVETPL-UHFFFAOYSA-N

Compound name

3-oxo-N-(2-sulfanylethyl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 161.05106 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]+	162.058336	134.0
[M+Na]+	184.040278	140.3
[M-H]-	160.043784	134.4
[M+NH4]+	179.084883	154.8
[M+K]+	200.014218	139.4
[M+H-H2O]+	144.048320	128.6
[M+HCOO]-	206.049261	151.9
[M+CH3COO]-	220.064911	178.9
[M+Na-2H]-	182.025726	135.4
[M]+	161.05051142	136.5
[M]-	161.05160858	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe