CID 44755167

1015242-03-1

Structural Information

Molecular Formula
C22H30BN3O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)N3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C22H30BN3O2/c1-21(2)22(3,4)28-23(27-21)19-10-11-20(24-16-19)26-14-12-25(13-15-26)17-18-8-6-5-7-9-18/h5-11,16H,12-15,17H2,1-4H3
InChIKey
AFNSMUFYAVDYMJ-UHFFFAOYSA-N
Compound name
1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

379.2431 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.25038 192.4
[M+Na]+ 402.23232 198.6
[M-H]- 378.23582 201.7
[M+NH4]+ 397.27692 202.6
[M+K]+ 418.20626 195.9
[M+H-H2O]+ 362.24036 180.6
[M+HCOO]- 424.24130 204.6
[M+CH3COO]- 438.25695 201.2
[M+Na-2H]- 400.21777 192.4
[M]+ 379.24255 190.6
[M]- 379.24365 190.6
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