CID 121237360

2096338-89-3

Structural Information

Molecular Formula

C₆H₇BBrNO₂

SMILES

B(C1=C(C(=NC=C1)C)Br)(O)O

InChI

InChI=1S/C6H7BBrNO2/c1-4-6(8)5(7(10)11)2-3-9-4/h2-3,10-11H,1H3

InChIKey

CWMZIKRCCDHSKF-UHFFFAOYSA-N

Compound name

(3-bromo-2-methylpyridin-4-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.97533 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]+	215.98261	134.3
[M+Na]+	237.96455	146.2
[M-H]-	213.96805	137.3
[M+NH4]+	233.00915	154.2
[M+K]+	253.93849	135.2
[M+H-H2O]+	197.97259	134.5
[M+HCOO]-	259.97353	152.4
[M+CH3COO]-	273.98918	180.0
[M+Na-2H]-	235.95000	141.1
[M]+	214.97478	151.8
[M]-	214.97588	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.