CID 46739796

2-(4-trifluoroacetylpiperazino)pyridine-5-boronic acid, pinacol ester

Structural Information

Molecular Formula
C17H23BF3N3O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)N3CCN(CC3)C(=O)C(F)(F)F
InChI
InChI=1S/C17H23BF3N3O3/c1-15(2)16(3,4)27-18(26-15)12-5-6-13(22-11-12)23-7-9-24(10-8-23)14(25)17(19,20)21/h5-6,11H,7-10H2,1-4H3
InChIKey
VWUMYQIQIXOMIA-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.17847 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.18575 186.1
[M+Na]+ 408.16769 193.7
[M-H]- 384.17119 189.2
[M+NH4]+ 403.21229 196.7
[M+K]+ 424.14163 192.6
[M+H-H2O]+ 368.17573 175.3
[M+HCOO]- 430.17667 193.5
[M+CH3COO]- 444.19232 216.7
[M+Na-2H]- 406.15314 186.0
[M]+ 385.17792 181.9
[M]- 385.17902 181.9
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.