CID 761519

62237-50-7

Structural Information

Molecular Formula

C₁₃H₁₂BrNS

SMILES

C1=CC(=CC=C1SCCC2=CC=NC=C2)Br

InChI

InChI=1S/C13H12BrNS/c14-12-1-3-13(4-2-12)16-10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2

InChIKey

WYTKFIDAXZBAHT-UHFFFAOYSA-N

Compound name

4-[2-(4-bromophenyl)sulfanylethyl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 292.98737 Da
Monoisotopic Mass: 4.0
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]+	293.99465	144.1
[M+Na]+	315.97659	150.2
[M+NH4]+	311.02119	150.6
[M+K]+	331.95053	146.4
[M-H]-	291.98009	147.7
[M+Na-2H]-	313.96204	151.6
[M]+	292.98682	145.5
[M]-	292.98792	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe