CID 57415692

4-(homopiperidine)methyl) phenylboronic acid pinacol ester

Structural Information

Molecular Formula
C19H30BNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CCCCCC3
InChI
InChI=1S/C19H30BNO2/c1-18(2)19(3,4)23-20(22-18)17-11-9-16(10-12-17)15-21-13-7-5-6-8-14-21/h9-12H,5-8,13-15H2,1-4H3
InChIKey
UFFAWIHINLIOPX-UHFFFAOYSA-N
Compound name
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

315.23697 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.24425 173.2
[M+Na]+ 338.22619 176.9
[M-H]- 314.22969 182.6
[M+NH4]+ 333.27079 188.1
[M+K]+ 354.20013 178.2
[M+H-H2O]+ 298.23423 165.2
[M+HCOO]- 360.23517 187.3
[M+CH3COO]- 374.25082 183.0
[M+Na-2H]- 336.21164 174.1
[M]+ 315.23642 168.5
[M]- 315.23752 168.5
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

patents stripe