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: 241
Patents: 273.1148 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]+	274.122076	152.6
[M+Na]+	296.104018	163.2
[M-H]-	272.107524	156.4
[M+NH4]+	291.148623	171.4
[M+K]+	312.077958	162.9
[M+H-H2O]+	256.112060	145.4
[M+HCOO]-	318.113001	168.0
[M+CH3COO]-	332.128651	196.5
[M+Na-2H]-	294.089466	158.4
[M]+	273.11425142	151.9
[M]-	273.11534858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe