CID 44119381

5-(methylsulphonyl)pyridine-3-boronic acid

Structural Information

Molecular Formula

C₆H₈BNO₄S

SMILES

B(C1=CC(=CN=C1)S(=O)(=O)C)(O)O

InChI

InChI=1S/C6H8BNO4S/c1-13(11,12)6-2-5(7(9)10)3-8-4-6/h2-4,9-10H,1H3

InChIKey

YGXNPQDXWDCWET-UHFFFAOYSA-N

Compound name

(5-methylsulfonylpyridin-3-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 313
Patents: 201.0267 Da
Monoisotopic Mass: None
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]+	202.03398	137.3
[M+Na]+	224.01592	146.0
[M-H]-	200.01942	137.6
[M+NH4]+	219.06052	154.3
[M+K]+	239.98986	143.3
[M+H-H2O]+	184.02396	131.9
[M+HCOO]-	246.02490	151.7
[M+CH3COO]-	260.04055	175.0
[M+Na-2H]-	222.00137	141.6
[M]+	201.02615	138.9
[M]-	201.02725	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe