CID 22180667

19520-27-5

Structural Information

Molecular Formula

C₁₁H₈BrNS

SMILES

C1=CC=C(C=C1)SC2=NC=C(C=C2)Br

InChI

InChI=1S/C11H8BrNS/c12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H

InChIKey

YTXIOQKCKQRXRZ-UHFFFAOYSA-N

Compound name

5-bromo-2-phenylsulfanylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 264.9561 Da
Monoisotopic Mass: 3.9
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]+	265.96338	138.4
[M+Na]+	287.94532	151.3
[M-H]-	263.94882	147.0
[M+NH4]+	282.98992	158.4
[M+K]+	303.91926	138.9
[M+H-H2O]+	247.95336	138.5
[M+HCOO]-	309.95430	155.8
[M+CH3COO]-	323.96995	154.0
[M+Na-2H]-	285.93077	146.3
[M]+	264.95555	158.5
[M]-	264.95665	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe