CID 44755183

1072944-21-8

Structural Information

Molecular Formula

C₆H₈BNO₂S

SMILES

B(C1=C(N=CC=C1)SC)(O)O

InChI

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

InChIKey

QLZLLRKAZYHWTE-UHFFFAOYSA-N

Compound name

(2-methylsulfanylpyridin-3-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
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]+	170.04416	131.0
[M+Na]+	192.02610	139.2
[M-H]-	168.02960	131.1
[M+NH4]+	187.07070	149.5
[M+K]+	208.00004	136.3
[M+H-H2O]+	152.03414	125.4
[M+HCOO]-	214.03508	146.2
[M+CH3COO]-	228.05073	171.9
[M+Na-2H]-	190.01155	134.3
[M]+	169.03633	131.7
[M]-	169.03743	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe