CID 53216377

1256345-84-2

Structural Information

Molecular Formula

C₇H₁₀BNO₄S

SMILES

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

InChI

InChI=1S/C7H10BNO4S/c1-2-14(12,13)7-4-3-6(5-9-7)8(10)11/h3-5,10-11H,2H2,1H3

InChIKey

NAHDBJRIKJSJMV-UHFFFAOYSA-N

Compound name

(6-ethylsulfonylpyridin-3-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 215.04236 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]+	216.04964	143.8
[M+Na]+	238.03158	153.8
[M+NH4]+	233.07618	149.7
[M+K]+	254.00552	149.1
[M-H]-	214.03508	142.1
[M+Na-2H]-	236.01703	147.5
[M]+	215.04181	145.0
[M]-	215.04291	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe