CID 17749926

1-(4-pyridinomethyl)pyrazole-4-boronic acid pinacol ester

Structural Information

Molecular Formula
C15H20BN3O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC3=CC=NC=C3
InChI
InChI=1S/C15H20BN3O2/c1-14(2)15(3,4)21-16(20-14)13-9-18-19(11-13)10-12-5-7-17-8-6-12/h5-9,11H,10H2,1-4H3
InChIKey
CYVKIEBMWMQHOR-UHFFFAOYSA-N
Compound name
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

285.16486 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.17214 160.6
[M+Na]+ 308.15408 170.4
[M-H]- 284.15758 168.6
[M+NH4]+ 303.19868 177.3
[M+K]+ 324.12802 169.6
[M+H-H2O]+ 268.16212 152.7
[M+HCOO]- 330.16306 179.3
[M+CH3COO]- 344.17871 173.3
[M+Na-2H]- 306.13953 163.9
[M]+ 285.16431 164.1
[M]- 285.16541 164.1
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