CID 155819684

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

Structural Information

Molecular Formula
C13H15BF3N3O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=NN=C(N3C=C2)C(F)(F)F
InChI
InChI=1S/C13H15BF3N3O2/c1-11(2)12(3,4)22-14(21-11)8-5-6-20-9(7-8)18-19-10(20)13(15,16)17/h5-7H,1-4H3
InChIKey
VKLFGSSLHRKKJH-UHFFFAOYSA-N
Compound name
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.12094 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12822 162.4
[M+Na]+ 336.11016 175.7
[M-H]- 312.11366 165.3
[M+NH4]+ 331.15476 179.8
[M+K]+ 352.08410 174.1
[M+H-H2O]+ 296.11820 153.9
[M+HCOO]- 358.11914 176.8
[M+CH3COO]- 372.13479 203.6
[M+Na-2H]- 334.09561 167.0
[M]+ 313.12039 164.6
[M]- 313.12149 164.6
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

No patent data available for this compound.