CID 16217713

3,5-dimethylpyrazole-4-boronic acid, pinacol ester

Structural Information

Molecular Formula
C11H19BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(NN=C2C)C
InChI
InChI=1S/C11H19BN2O2/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3,(H,13,14)
InChIKey
GNUDAJTUCJEBEI-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

939
Patents

222.15396 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16124 143.8
[M+Na]+ 245.14318 154.4
[M-H]- 221.14668 149.1
[M+NH4]+ 240.18778 164.7
[M+K]+ 261.11712 154.2
[M+H-H2O]+ 205.15122 139.7
[M+HCOO]- 267.15216 162.2
[M+CH3COO]- 281.16781 187.4
[M+Na-2H]- 243.12863 147.3
[M]+ 222.15341 146.6
[M]- 222.15451 146.6
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