CID 3001426

2-pyridinecarbothioamide, 4-(propylthio)-

Structural Information

Molecular Formula

C₉H₁₂N₂S₂

SMILES

CCCSC1=CC(=NC=C1)C(=S)N

InChI

InChI=1S/C9H12N2S2/c1-2-5-13-7-3-4-11-8(6-7)9(10)12/h3-4,6H,2,5H2,1H3,(H2,10,12)

InChIKey

QOAMNGJMLKOCBI-UHFFFAOYSA-N

Compound name

4-propylsulfanylpyridine-2-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 212.04419 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]+	213.05147	141.7
[M+Na]+	235.03341	149.5
[M-H]-	211.03691	143.3
[M+NH4]+	230.07801	159.4
[M+K]+	251.00735	144.0
[M+H-H2O]+	195.04145	135.1
[M+HCOO]-	257.04239	153.2
[M+CH3COO]-	271.05804	187.8
[M+Na-2H]-	233.01886	142.0
[M]+	212.04364	142.2
[M]-	212.04474	142.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.