CID 3002825

Chembl61508

Structural Information

Molecular Formula

C₁₀H₁₄N₂S₂

SMILES

CCCCNC(=S)C1=CC=CNC1=S

InChI

InChI=1S/C10H14N2S2/c1-2-3-6-11-9(13)8-5-4-7-12-10(8)14/h4-5,7H,2-3,6H2,1H3,(H,11,13)(H,12,14)

InChIKey

FLFWKJADUHPVKX-UHFFFAOYSA-N

Compound name

N-butyl-2-sulfanylidene-1H-pyridine-3-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 226.05984 Da
Monoisotopic Mass: 2.1
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]+	227.06712	145.7
[M+Na]+	249.04906	152.9
[M-H]-	225.05256	146.1
[M+NH4]+	244.09366	162.4
[M+K]+	265.02300	146.0
[M+H-H2O]+	209.05710	139.2
[M+HCOO]-	271.05804	156.1
[M+CH3COO]-	285.07369	187.4
[M+Na-2H]-	247.03451	146.0
[M]+	226.05929	144.9
[M]-	226.06039	144.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.