CID 53397904

3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

273.1148 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe