CID 53395383

3-(1,3,4-oxadiazol-2-yl)phenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C14H17BN2O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C3=NN=CO3
InChI
InChI=1S/C14H17BN2O3/c1-13(2)14(3,4)20-15(19-13)11-7-5-6-10(8-11)12-17-16-9-18-12/h5-9H,1-4H3
InChIKey
VQXGJEOGDIIJLJ-UHFFFAOYSA-N
Compound name
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

272.1332 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14048 155.2
[M+Na]+ 295.12242 165.5
[M-H]- 271.12592 165.4
[M+NH4]+ 290.16702 172.5
[M+K]+ 311.09636 166.5
[M+H-H2O]+ 255.13046 149.1
[M+HCOO]- 317.13140 174.7
[M+CH3COO]- 331.14705 169.1
[M+Na-2H]- 293.10787 160.1
[M]+ 272.13265 159.9
[M]- 272.13375 159.9
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