CID 17749917

[4-(4-boc-piperazine-1-carbonyl)phenyl]boronic acid pinacol ester

Structural Information

Molecular Formula
C22H33BN2O5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C22H33BN2O5/c1-20(2,3)28-19(27)25-14-12-24(13-15-25)18(26)16-8-10-17(11-9-16)23-29-21(4,5)22(6,7)30-23/h8-11H,12-15H2,1-7H3
InChIKey
QPYOLSJFOCIOHK-UHFFFAOYSA-N
Compound name
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

416.24826 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.25554 196.4
[M+Na]+ 439.23748 201.4
[M-H]- 415.24098 204.3
[M+NH4]+ 434.28208 207.3
[M+K]+ 455.21142 202.4
[M+H-H2O]+ 399.24552 189.3
[M+HCOO]- 461.24646 206.3
[M+CH3COO]- 475.26211 224.0
[M+Na-2H]- 437.22293 195.9
[M]+ 416.24771 198.3
[M]- 416.24881 198.3
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