CID 46739051

2-(4-boc-piperazin-1-yl)-4-methylpyridine-5-boronic acid pinacol ester

Structural Information

Molecular Formula
C21H34BN3O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2C)N3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C21H34BN3O4/c1-15-13-17(23-14-16(15)22-28-20(5,6)21(7,8)29-22)24-9-11-25(12-10-24)18(26)27-19(2,3)4/h13-14H,9-12H2,1-8H3
InChIKey
CQYHKQXSKLVNHE-UHFFFAOYSA-N
Compound name
tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

403.26425 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.27153 195.2
[M+Na]+ 426.25347 201.7
[M-H]- 402.25697 202.2
[M+NH4]+ 421.29807 205.7
[M+K]+ 442.22741 201.9
[M+H-H2O]+ 386.26151 187.2
[M+HCOO]- 448.26245 204.7
[M+CH3COO]- 462.27810 223.4
[M+Na-2H]- 424.23892 195.0
[M]+ 403.26370 197.5
[M]- 403.26480 197.5
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