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

7
Annotation Hits: 242
References: 8602
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	137.6
[M+Na]+	203.06133	145.4
[M-H]-	179.06483	139.6
[M+NH4]+	198.10593	156.5
[M+K]+	219.03527	141.7
[M+H-H2O]+	163.06937	131.1
[M+HCOO]-	225.07031	155.0
[M+CH3COO]-	239.08596	183.0
[M+Na-2H]-	201.04678	139.9
[M]+	180.07156	137.4
[M]-	180.07266	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe