CID 45787274

2-methylpyrimidine-5-boronic acid

Structural Information

Molecular Formula

C₅H₇BN₂O₂

SMILES

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

InChI

InChI=1S/C5H7BN2O2/c1-4-7-2-5(3-8-4)6(9)10/h2-3,9-10H,1H3

InChIKey

BTJLWJOEZRVRNL-UHFFFAOYSA-N

Compound name

(2-methylpyrimidin-5-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 360
Patents: 138.06006 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]+	139.067336	125.1
[M+Na]+	161.049278	133.8
[M-H]-	137.052784	123.9
[M+NH4]+	156.093883	143.0
[M+K]+	177.023218	132.1
[M+H-H2O]+	121.057320	118.8
[M+HCOO]-	183.058261	144.6
[M+CH3COO]-	197.073911	167.8
[M+Na-2H]-	159.034726	132.3
[M]+	138.05951142	123.8
[M]-	138.06060858	123.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe