CID 129316452

1888393-44-9

Structural Information

Molecular Formula

C₅H₃BrFNO₃S

SMILES

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

InChI

InChI=1S/C5H3BrFNO3S/c6-4-1-5(3-8-2-4)11-12(7,9)10/h1-3H

InChIKey

IHWCTZMNZKFQSI-UHFFFAOYSA-N

Compound name

3-bromo-5-fluorosulfonyloxypyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.9001 Da
Monoisotopic Mass: 1.6
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]+	255.90738	130.6
[M+Na]+	277.88932	144.8
[M-H]-	253.89282	135.4
[M+NH4]+	272.93392	150.8
[M+K]+	293.86326	133.7
[M+H-H2O]+	237.89736	130.4
[M+HCOO]-	299.89830	146.5
[M+CH3COO]-	313.91395	184.7
[M+Na-2H]-	275.87477	138.9
[M]+	254.89955	151.9
[M]-	254.90065	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.