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

46
Patents

222.07874 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08602 142.4
[M+Na]+ 245.06796 151.2
[M-H]- 221.07146 137.5
[M+NH4]+ 240.11256 158.8
[M+K]+ 261.04190 149.0
[M+H-H2O]+ 205.07600 134.2
[M+HCOO]- 267.07694 156.2
[M+CH3COO]- 281.09259 184.0
[M+Na-2H]- 243.05341 143.3
[M]+ 222.07819 138.1
[M]- 222.07929 138.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe