CID 12056713

344591-91-9

Structural Information

Molecular Formula

C₅H₆BF₃N₂O₂

SMILES

B(C1=CC(=NN1C)C(F)(F)F)(O)O

InChI

InChI=1S/C5H6BF3N2O2/c1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2,12-13H,1H3

InChIKey

XPUNXPPXMANQGF-UHFFFAOYSA-N

Compound name

[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 314
Patents: 194.04744 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]+	195.05472	141.2
[M+Na]+	217.03666	147.8
[M+NH4]+	212.08126	144.8
[M+K]+	233.01060	147.3
[M-H]-	193.04016	134.7
[M+Na-2H]-	215.02211	142.2
[M]+	194.04689	139.7
[M]-	194.04799	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe