CID 53429236

4-bromo-2-(methylsulphonyl)pyridine

Structural Information

Molecular Formula

C₆H₆BrNO₂S

SMILES

CS(=O)(=O)C1=NC=CC(=C1)Br

InChI

InChI=1S/C6H6BrNO2S/c1-11(9,10)6-4-5(7)2-3-8-6/h2-4H,1H3

InChIKey

YQTXDFHKOLQWSE-UHFFFAOYSA-N

Compound name

4-bromo-2-methylsulfonylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 234.93027 Da
Monoisotopic Mass: 1.1
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]+	235.937546	128.8
[M+Na]+	257.919488	142.9
[M-H]-	233.922994	134.9
[M+NH4]+	252.964093	150.0
[M+K]+	273.893428	131.6
[M+H-H2O]+	217.927530	129.6
[M+HCOO]-	279.928471	145.2
[M+CH3COO]-	293.944121	183.1
[M+Na-2H]-	255.904936	137.1
[M]+	234.92972142	150.2
[M]-	234.93081858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe