CID 2760030

4-(4-methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester

Structural Information

Molecular Formula
C18H27BN2O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C
InChI
InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-14(7-9-15)16(22)21-12-10-20(5)11-13-21/h6-9H,10-13H2,1-5H3
InChIKey
TXCDVBDHDQAWLR-UHFFFAOYSA-N
Compound name
(4-methylpiperazin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

329
Patents

330.2115 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.21878 176.7
[M+Na]+ 353.20072 183.3
[M-H]- 329.20422 184.8
[M+NH4]+ 348.24532 191.0
[M+K]+ 369.17466 182.8
[M+H-H2O]+ 313.20876 168.7
[M+HCOO]- 375.20970 189.8
[M+CH3COO]- 389.22535 209.1
[M+Na-2H]- 351.18617 176.9
[M]+ 330.21095 176.1
[M]- 330.21205 176.1
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