CID 24705741

1016799-62-4

Structural Information

Molecular Formula

C₈H₁₅N₃OS

SMILES

CC(=O)N1CCN(CC1)CC(=S)N

InChI

InChI=1S/C8H15N3OS/c1-7(12)11-4-2-10(3-5-11)6-8(9)13/h2-6H2,1H3,(H2,9,13)

InChIKey

DYHQKCDHXMBJJV-UHFFFAOYSA-N

Compound name

2-(4-acetylpiperazin-1-yl)ethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 201.09358 Da
Monoisotopic Mass: -0.9
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]+	202.100856	145.2
[M+Na]+	224.082798	150.3
[M-H]-	200.086304	144.9
[M+NH4]+	219.127403	161.5
[M+K]+	240.056738	147.8
[M+H-H2O]+	184.090840	138.1
[M+HCOO]-	246.091781	156.7
[M+CH3COO]-	260.107431	185.2
[M+Na-2H]-	222.068246	144.1
[M]+	201.09303142	141.0
[M]-	201.09412858	141.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.