CID 12684261

5-bromopyridine-3-sulphonic acid

Structural Information

Molecular Formula

C₅H₄BrNO₃S

SMILES

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

InChI

InChI=1S/C5H4BrNO3S/c6-4-1-5(3-7-2-4)11(8,9)10/h1-3H,(H,8,9,10)

InChIKey

SMLXJWRGAHUNNM-UHFFFAOYSA-N

Compound name

5-bromopyridine-3-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 62
Patents: 236.90953 Da
Monoisotopic Mass: 0.3
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]+	237.91681	128.1
[M+Na]+	259.89875	141.8
[M-H]-	235.90225	132.9
[M+NH4]+	254.94335	148.4
[M+K]+	275.87269	130.3
[M+H-H2O]+	219.90679	129.0
[M+HCOO]-	281.90773	143.5
[M+CH3COO]-	295.92338	179.8
[M+Na-2H]-	257.88420	136.6
[M]+	236.90898	148.7
[M]-	236.91008	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe