CID 201063

2-benzylmethylthiopyridine hydrobromide

Structural Information

Molecular Formula

C₁₃H₁₁NOS

SMILES

C1=CC=C(C=C1)C(=O)CSC2=CC=CC=N2

InChI

InChI=1S/C13H11NOS/c15-12(11-6-2-1-3-7-11)10-16-13-8-4-5-9-14-13/h1-9H,10H2

InChIKey

YTUWEQSOYYLUJH-UHFFFAOYSA-N

Compound name

1-phenyl-2-pyridin-2-ylsulfanylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 229.05614 Da
Monoisotopic Mass: 3.1
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]+	230.06342	148.6
[M+Na]+	252.04536	156.2
[M-H]-	228.04886	153.9
[M+NH4]+	247.08996	165.4
[M+K]+	268.01930	151.7
[M+H-H2O]+	212.05340	140.8
[M+HCOO]-	274.05434	166.4
[M+CH3COO]-	288.06999	187.5
[M+Na-2H]-	250.03081	153.0
[M]+	229.05559	150.1
[M]-	229.05669	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe