CID 139022657

2344679-95-2

Structural Information

Molecular Formula

C₅H₂BrF₂NO₂S

SMILES

C1=C(C=NC(=C1Br)S(=O)(=O)F)F

InChI

InChI=1S/C5H2BrF2NO2S/c6-4-1-3(7)2-9-5(4)12(8,10)11/h1-2H

InChIKey

XQPUDFGTZPNUQY-UHFFFAOYSA-N

Compound name

3-bromo-5-fluoropyridine-2-sulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.89578 Da
Monoisotopic Mass: 1.8
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]+	257.903056	130.5
[M+Na]+	279.884998	145.7
[M-H]-	255.888504	134.4
[M+NH4]+	274.929603	150.9
[M+K]+	295.858938	133.7
[M+H-H2O]+	239.893040	129.7
[M+HCOO]-	301.893981	145.1
[M+CH3COO]-	315.909631	186.5
[M+Na-2H]-	277.870446	137.4
[M]+	256.89523142	149.7
[M]-	256.89632858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.