CID 59558608

2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Structural Information

Molecular Formula
C18H26BN3O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)N3CCN(CC3)C)C#N
InChI
InChI=1S/C18H26BN3O2/c1-17(2)18(3,4)24-19(23-17)15-6-7-16(14(12-15)13-20)22-10-8-21(5)9-11-22/h6-7,12H,8-11H2,1-5H3
InChIKey
HDRSBFNKRIXBAX-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

327.2118 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.21908 168.8
[M+Na]+ 350.20102 179.1
[M-H]- 326.20452 174.9
[M+NH4]+ 345.24562 181.9
[M+K]+ 366.17496 174.5
[M+H-H2O]+ 310.20906 153.9
[M+HCOO]- 372.21000 179.8
[M+CH3COO]- 386.22565 178.3
[M+Na-2H]- 348.18647 169.8
[M]+ 327.21125 163.3
[M]- 327.21235 163.3
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