CID 3002822

Chembl264856

Structural Information

Molecular Formula

C₁₂H₁₈N₂OS

SMILES

CCCCCCNC(=O)C1=CC=CNC1=S

InChI

InChI=1S/C12H18N2OS/c1-2-3-4-5-8-13-11(15)10-7-6-9-14-12(10)16/h6-7,9H,2-5,8H2,1H3,(H,13,15)(H,14,16)

InChIKey

NEBVIBFRMVJOHT-UHFFFAOYSA-N

Compound name

N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 238.11398 Da
Monoisotopic Mass: 2.6
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]+	239.12126	153.9
[M+Na]+	261.10320	160.1
[M-H]-	237.10670	154.4
[M+NH4]+	256.14780	169.9
[M+K]+	277.07714	154.9
[M+H-H2O]+	221.11124	146.8
[M+HCOO]-	283.11218	169.9
[M+CH3COO]-	297.12783	190.7
[M+Na-2H]-	259.08865	155.3
[M]+	238.11343	154.5
[M]-	238.11453	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.