CID 17998908

2-[4-(4-chlorophenylsulfonyl)piperazin-1-yl]pyridine-5-boronic acid, pinacol ester

Structural Information

Molecular Formula
C21H27BClN3O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H27BClN3O4S/c1-20(2)21(3,4)30-22(29-20)16-5-10-19(24-15-16)25-11-13-26(14-12-25)31(27,28)18-8-6-17(23)7-9-18/h5-10,15H,11-14H2,1-4H3
InChIKey
ZTLVDQRYPZNBJK-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)sulfonyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.1504 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.15768 203.7
[M+Na]+ 486.13962 212.3
[M-H]- 462.14312 213.8
[M+NH4]+ 481.18422 212.4
[M+K]+ 502.11356 209.6
[M+H-H2O]+ 446.14766 194.9
[M+HCOO]- 508.14860 206.6
[M+CH3COO]- 522.16425 212.3
[M+Na-2H]- 484.12507 203.7
[M]+ 463.14985 207.6
[M]- 463.15095 207.6
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

No patent data available for this compound.