CID 2795514

4-(4-tert-butoxycarbonylpiperazinyl)phenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C21H33BN2O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-10-8-16(9-11-17)22-27-20(4,5)21(6,7)28-22/h8-11H,12-15H2,1-7H3
InChIKey
ZMAVVXGWEHZLDW-UHFFFAOYSA-N
Compound name
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

757
Patents

388.25333 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.26061 191.4
[M+Na]+ 411.24255 196.9
[M-H]- 387.24605 199.3
[M+NH4]+ 406.28715 203.5
[M+K]+ 427.21649 197.3
[M+H-H2O]+ 371.25059 183.9
[M+HCOO]- 433.25153 202.2
[M+CH3COO]- 447.26718 219.3
[M+Na-2H]- 409.22800 191.9
[M]+ 388.25278 192.7
[M]- 388.25388 192.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe