CID 14997

N,s-diacetylcysteamine

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

CC(=O)NCCSC(=O)C

InChI

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

InChIKey

UZLRPNHVKXCOHS-UHFFFAOYSA-N

Compound name

S-(2-acetamidoethyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 96
Patents: 161.05106 Da
Monoisotopic Mass: 0.0
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]+	162.058336	134.2
[M+Na]+	184.040278	140.5
[M-H]-	160.043784	134.6
[M+NH4]+	179.084883	155.1
[M+K]+	200.014218	139.7
[M+H-H2O]+	144.048320	128.9
[M+HCOO]-	206.049261	152.2
[M+CH3COO]-	220.064911	178.3
[M+Na-2H]-	182.025726	135.6
[M]+	161.05051142	136.7
[M]-	161.05160858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe