CID 121231729

2246648-49-5

Structural Information

Molecular Formula
C5H6BF3N2O2
SMILES
B(C1=C(N(N=C1)C)C(F)(F)F)(O)O
InChI
InChI=1S/C5H6BF3N2O2/c1-11-4(5(7,8)9)3(2-10-11)6(12)13/h2,12-13H,1H3
InChIKey
APVPCMDJNJPMHW-UHFFFAOYSA-N
Compound name
[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

194.04744 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.05472 133.4
[M+Na]+ 217.03666 143.3
[M-H]- 193.04016 128.7
[M+NH4]+ 212.08126 151.0
[M+K]+ 233.01060 141.1
[M+H-H2O]+ 177.04470 125.4
[M+HCOO]- 239.04564 148.8
[M+CH3COO]- 253.06129 177.1
[M+Na-2H]- 215.02211 136.5
[M]+ 194.04689 129.0
[M]- 194.04799 129.0
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