CID 45598120

2-trifluoromethylpyridine-5-boronic acid pinacol ester

Structural Information

Molecular Formula
C12H15BF3NO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)C(F)(F)F
InChI
InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)8-5-6-9(17-7-8)12(14,15)16/h5-7H,1-4H3
InChIKey
SOMIPHAQTXODQM-UHFFFAOYSA-N
Compound name
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

215
Patents

273.1148 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12208 152.6
[M+Na]+ 296.10402 163.2
[M-H]- 272.10752 156.4
[M+NH4]+ 291.14862 171.4
[M+K]+ 312.07796 162.9
[M+H-H2O]+ 256.11206 145.4
[M+HCOO]- 318.11300 168.0
[M+CH3COO]- 332.12865 196.5
[M+Na-2H]- 294.08947 158.4
[M]+ 273.11425 151.9
[M]- 273.11535 151.9
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