CID 71306535

1-phenyl-4-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-piperazine

Structural Information

Molecular Formula
C23H31BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C23H31BN2O2/c1-22(2)23(3,4)28-24(27-22)20-12-10-19(11-13-20)18-25-14-16-26(17-15-25)21-8-6-5-7-9-21/h5-13H,14-18H2,1-4H3
InChIKey
YIEPQKWTXHUCQJ-UHFFFAOYSA-N
Compound name
1-phenyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.24786 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.25514 192.5
[M+Na]+ 401.23708 198.3
[M-H]- 377.24058 203.0
[M+NH4]+ 396.28168 204.2
[M+K]+ 417.21102 195.6
[M+H-H2O]+ 361.24512 181.5
[M+HCOO]- 423.24606 205.7
[M+CH3COO]- 437.26171 201.6
[M+Na-2H]- 399.22253 192.2
[M]+ 378.24731 190.5
[M]- 378.24841 190.5
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

No patent data available for this compound.