CID 66779527

1361380-69-9

Structural Information

Molecular Formula

C₇H₁₀BF₃N₂O₂

SMILES

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

InChI

InChI=1S/C7H10BF3N2O2/c1-4(2)13-6(8(14)15)3-5(12-13)7(9,10)11/h3-4,14-15H,1-2H3

InChIKey

BRTYYHMOCKZIPM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 222.07874 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]+	223.08602	149.5
[M+Na]+	245.06796	155.4
[M+NH4]+	240.11256	152.6
[M+K]+	261.04190	155.2
[M-H]-	221.07146	142.7
[M+Na-2H]-	243.05341	149.7
[M]+	222.07819	147.8
[M]-	222.07929	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe