CID 666418

Protionamide

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

CCCC1=NC=CC(=C1)C(=S)N

InChI

InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)

InChIKey

VRDIULHPQTYCLN-UHFFFAOYSA-N

Compound name

2-propylpyridine-4-carbothioamide

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 241
References: 8390
Patents: 180.07211 Da
Monoisotopic Mass: 1.5
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]+	181.07939	138.6
[M+Na]+	203.06133	150.2
[M+NH4]+	198.10593	147.2
[M+K]+	219.03527	141.9
[M-H]-	179.06483	141.0
[M+Na-2H]-	201.04678	144.5
[M]+	180.07156	141.3
[M]-	180.07266	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe