CID 17998916

2-(4-tert-butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester

Structural Information

Molecular Formula
C20H32BN3O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC=C2)N3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-14-15(8-9-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3
InChIKey
NQBNJXYYAKBREJ-UHFFFAOYSA-N
Compound name
tert-butyl 4-[4-(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

85
Patents

389.2486 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.25588 191.6
[M+Na]+ 412.23782 197.5
[M-H]- 388.24132 198.3
[M+NH4]+ 407.28242 202.3
[M+K]+ 428.21176 197.9
[M+H-H2O]+ 372.24586 183.3
[M+HCOO]- 434.24680 201.3
[M+CH3COO]- 448.26245 219.1
[M+Na-2H]- 410.22327 192.3
[M]+ 389.24805 193.0
[M]- 389.24915 193.0
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