CID 3032556

Dtxsid50978689

Structural Information

Molecular Formula

C₁₃H₁₂N₂S

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=N2)C(=S)N

InChI

InChI=1S/C13H12N2S/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-9,12H,(H2,14,16)

InChIKey

FOQYDURHXZVLFT-UHFFFAOYSA-N

Compound name

2-phenyl-2-pyridin-2-ylethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1055
Patents: 228.07211 Da
Monoisotopic Mass: 1.4
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]+	229.079386	149.3
[M+Na]+	251.061328	155.8
[M-H]-	227.064834	154.0
[M+NH4]+	246.105933	165.5
[M+K]+	267.035268	150.7
[M+H-H2O]+	211.069370	141.5
[M+HCOO]-	273.070311	166.2
[M+CH3COO]-	287.085961	160.8
[M+Na-2H]-	249.046776	152.2
[M]+	228.07156142	147.2
[M]-	228.07265858	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe