CID 17750278

1h-pyrazole-4-boronic acid

Structural Information

Molecular Formula

C₃H₅BN₂O₂

SMILES

B(C1=CNN=C1)(O)O

InChI

InChI=1S/C3H5BN2O2/c7-4(8)3-1-5-6-2-3/h1-2,7-8H,(H,5,6)

InChIKey

KEZNMOUMHOZFRA-UHFFFAOYSA-N

Compound name

1H-pyrazol-4-ylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2052
Patents: 112.04441 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]+	113.05169	118.8
[M+Na]+	135.03363	126.6
[M-H]-	111.03713	116.0
[M+NH4]+	130.07823	138.3
[M+K]+	151.00757	124.9
[M+H-H2O]+	95.041670	112.7
[M+HCOO]-	157.04261	138.1
[M+CH3COO]-	171.05826	158.2
[M+Na-2H]-	133.01908	124.6
[M]+	112.04386	115.0
[M]-	112.04496	115.0

Literature stripe

literature stripe

Patent stripe

patents stripe