CID 167729774

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazol-1-yl]pyrimidine

Structural Information

Molecular Formula
C13H17BN4O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3=NC=NC=C3
InChI
InChI=1S/C13H17BN4O2/c1-12(2)13(3,4)20-14(19-12)10-7-17-18(8-10)11-5-6-15-9-16-11/h5-9H,1-4H3
InChIKey
FNFHKHPJDLNQFZ-UHFFFAOYSA-N
Compound name
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.14447 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.15175 155.9
[M+Na]+ 295.13369 166.6
[M-H]- 271.13719 162.9
[M+NH4]+ 290.17829 171.8
[M+K]+ 311.10763 166.1
[M+H-H2O]+ 255.14173 147.4
[M+HCOO]- 317.14267 173.9
[M+CH3COO]- 331.15832 168.7
[M+Na-2H]- 293.11914 159.8
[M]+ 272.14392 159.2
[M]- 272.14502 159.2
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.