CID 45158888

2-acetamidopyridine-5-boronic acid

Structural Information

Molecular Formula

C₇H₉BN₂O₃

SMILES

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

InChI

InChI=1S/C7H9BN2O3/c1-5(11)10-7-3-2-6(4-9-7)8(12)13/h2-4,12-13H,1H3,(H,9,10,11)

InChIKey

RCNAHNBBRFXANB-UHFFFAOYSA-N

Compound name

(6-acetamido-3-pyridinyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 180.07062 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]+	181.07790	135.7
[M+Na]+	203.05984	142.5
[M-H]-	179.06334	135.6
[M+NH4]+	198.10444	152.6
[M+K]+	219.03378	140.9
[M+H-H2O]+	163.06788	129.3
[M+HCOO]-	225.06882	156.3
[M+CH3COO]-	239.08447	177.7
[M+Na-2H]-	201.04529	140.8
[M]+	180.07007	133.8
[M]-	180.07117	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe