CID 44755175

874290-89-8

Structural Information

Molecular Formula

C₆H₅BN₂O₂

SMILES

B(C1=C(C=NC=C1)C#N)(O)O

InChI

InChI=1S/C6H5BN2O2/c8-3-5-4-9-2-1-6(5)7(10)11/h1-2,4,10-11H

InChIKey

BIFLCXDWWOPWRD-UHFFFAOYSA-N

Compound name

(3-cyanopyridin-4-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 47
Patents: 148.0444 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]+	149.05168	128.5
[M+Na]+	171.03362	138.3
[M-H]-	147.03712	128.3
[M+NH4]+	166.07822	145.2
[M+K]+	187.00756	136.0
[M+H-H2O]+	131.04166	116.2
[M+HCOO]-	193.04260	145.6
[M+CH3COO]-	207.05825	182.8
[M+Na-2H]-	169.01907	134.6
[M]+	148.04385	122.0
[M]-	148.04495	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe