CID 73012841

5-bromo-2-[(trifluoromethyl)thio]pyridine

Structural Information

Molecular Formula

C₆H₃BrF₃NS

SMILES

C1=CC(=NC=C1Br)SC(F)(F)F

InChI

InChI=1S/C6H3BrF3NS/c7-4-1-2-5(11-3-4)12-6(8,9)10/h1-3H

InChIKey

KRMHOUUDDDLPFY-UHFFFAOYSA-N

Compound name

5-bromo-2-(trifluoromethylsulfanyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.91217 Da
Monoisotopic Mass: 3.6
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]+	257.91945	134.6
[M+Na]+	279.90139	148.6
[M-H]-	255.90489	136.8
[M+NH4]+	274.94599	155.0
[M+K]+	295.87533	136.3
[M+H-H2O]+	239.90943	132.9
[M+HCOO]-	301.91037	147.3
[M+CH3COO]-	315.92602	188.1
[M+Na-2H]-	277.88684	140.8
[M]+	256.91162	151.3
[M]-	256.91272	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe