CID 4117618

Schembl9936501

Structural Information

Molecular Formula

C₁₁H₁₆N₂OS

SMILES

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

InChI

InChI=1S/C11H16N2OS/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

MDEAINCIALUBQO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
Patents: 224.09833 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]+	225.10561	149.5
[M+Na]+	247.08755	156.2
[M-H]-	223.09105	150.3
[M+NH4]+	242.13215	166.1
[M+K]+	263.06149	151.2
[M+H-H2O]+	207.09559	142.7
[M+HCOO]-	269.09653	165.8
[M+CH3COO]-	283.11218	187.7
[M+Na-2H]-	245.07300	151.5
[M]+	224.09778	149.8
[M]-	224.09888	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe