CID 46317981

Pyrimidine-4-boronic acid

Structural Information

Molecular Formula

C₄H₅BN₂O₂

SMILES

B(C1=NC=NC=C1)(O)O

InChI

InChI=1S/C4H5BN2O2/c8-5(9)4-1-2-6-3-7-4/h1-3,8-9H

InChIKey

YQEFFTJDRKXKAP-UHFFFAOYSA-N

Compound name

pyrimidin-4-ylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 81
Patents: 124.04441 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]+	125.05169	120.7
[M+Na]+	147.03363	128.8
[M-H]-	123.03713	119.2
[M+NH4]+	142.07823	138.7
[M+K]+	163.00757	127.3
[M+H-H2O]+	107.04167	114.3
[M+HCOO]-	169.04261	140.5
[M+CH3COO]-	183.05826	163.7
[M+Na-2H]-	145.01908	129.1
[M]+	124.04386	118.6
[M]-	124.04496	118.6

Literature stripe

literature stripe

Patent stripe

patents stripe