CID 21988885

1162262-39-6

Structural Information

Molecular Formula

C₅H₉BN₂O₂

SMILES

B(C1=C(NN=C1C)C)(O)O

InChI

InChI=1S/C5H9BN2O2/c1-3-5(6(9)10)4(2)8-7-3/h9-10H,1-2H3,(H,7,8)

InChIKey

YABZNRCHCVTPDV-UHFFFAOYSA-N

Compound name

(3,5-dimethyl-1H-pyrazol-4-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 140.07571 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]+	141.08299	127.9
[M+Na]+	163.06493	137.7
[M+NH4]+	158.10953	134.3
[M+K]+	179.03887	136.5
[M-H]-	139.06843	126.0
[M+Na-2H]-	161.05038	131.0
[M]+	140.07516	128.3
[M]-	140.07626	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe