CID 70700949

1-benzyl-1h-pyrazole-5-boronic acid, pinacol ester

Structural Information

Molecular Formula
C16H21BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=NN2CC3=CC=CC=C3
InChI
InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-11-18-19(14)12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKey
AYWJWQSJIQZYEJ-UHFFFAOYSA-N
Compound name
1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

284.16962 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.17690 161.1
[M+Na]+ 307.15884 170.6
[M-H]- 283.16234 170.3
[M+NH4]+ 302.20344 179.3
[M+K]+ 323.13278 169.6
[M+H-H2O]+ 267.16688 154.1
[M+HCOO]- 329.16782 180.8
[M+CH3COO]- 343.18347 174.2
[M+Na-2H]- 305.14429 164.3
[M]+ 284.16907 164.4
[M]- 284.17017 164.4
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