CID 2113086

4-methylpiperazine-1-carbothioamide

Structural Information

Molecular Formula

C₆H₁₃N₃S

SMILES

CN1CCN(CC1)C(=S)N

InChI

InChI=1S/C6H13N3S/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3,(H2,7,10)

InChIKey

QFACSDPLAUCZBD-UHFFFAOYSA-N

Compound name

4-methylpiperazine-1-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 188
Patents: 159.08302 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]+	160.09030	134.1
[M+Na]+	182.07224	143.3
[M+NH4]+	177.11684	142.2
[M+K]+	198.04618	136.5
[M-H]-	158.07574	135.1
[M+Na-2H]-	180.05769	137.6
[M]+	159.08247	135.8
[M]-	159.08357	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe