CID 22032288

1202054-12-3

Structural Information

Molecular Formula
C4H4BF3N2O2
SMILES
B(C1=C(NN=C1)C(F)(F)F)(O)O
InChI
InChI=1S/C4H4BF3N2O2/c6-4(7,8)3-2(5(11)12)1-9-10-3/h1,11-12H,(H,9,10)
InChIKey
XJZGCUKCAPHOBU-UHFFFAOYSA-N
Compound name
[5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

180.0318 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03908 129.6
[M+Na]+ 203.02102 138.5
[M-H]- 179.02452 123.2
[M+NH4]+ 198.06562 146.7
[M+K]+ 218.99496 135.7
[M+H-H2O]+ 163.02906 121.6
[M+HCOO]- 225.03000 143.8
[M+CH3COO]- 239.04565 170.4
[M+Na-2H]- 201.00647 133.4
[M]+ 180.03125 122.5
[M]- 180.03235 122.5
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