CID 2762705

6-(methylsulphanyl)pyridine-3-boronic acid

Structural Information

Molecular Formula

C₆H₈BNO₂S

SMILES

B(C1=CN=C(C=C1)SC)(O)O

InChI

InChI=1S/C6H8BNO2S/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4,9-10H,1H3

InChIKey

UXWKVPJOPVIIRU-UHFFFAOYSA-N

Compound name

(6-methylsulfanyl-3-pyridinyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 574
Patents: 169.03688 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]+	170.044156	131.0
[M+Na]+	192.026098	139.2
[M-H]-	168.029604	131.1
[M+NH4]+	187.070703	149.5
[M+K]+	208.000038	136.3
[M+H-H2O]+	152.034140	125.4
[M+HCOO]-	214.035081	146.2
[M+CH3COO]-	228.050731	171.9
[M+Na-2H]-	190.011546	134.3
[M]+	169.03633142	131.7
[M]-	169.03742858	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe