CID 3002826

Chembl61456

Structural Information

Molecular Formula

C₁₁H₁₆N₂S₂

SMILES

CCCCCNC(=S)C1=CC=CNC1=S

InChI

InChI=1S/C11H16N2S2/c1-2-3-4-7-12-10(14)9-6-5-8-13-11(9)15/h5-6,8H,2-4,7H2,1H3,(H,12,14)(H,13,15)

InChIKey

LFBMVMAJWABANZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 240.07549 Da
Monoisotopic Mass: 2.7
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]+	241.08277	149.8
[M+Na]+	263.06471	156.5
[M-H]-	239.06821	150.0
[M+NH4]+	258.10931	165.9
[M+K]+	279.03865	149.4
[M+H-H2O]+	223.07275	143.1
[M+HCOO]-	285.07369	159.9
[M+CH3COO]-	299.08934	190.4
[M+Na-2H]-	261.05016	149.7
[M]+	240.07494	149.3
[M]-	240.07604	149.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.