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

3
Patents

315.23697 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.244246 173.2
[M+Na]+ 338.226188 176.9
[M-H]- 314.229694 182.6
[M+NH4]+ 333.270793 188.1
[M+K]+ 354.200128 178.2
[M+H-H2O]+ 298.234230 165.2
[M+HCOO]- 360.235171 187.3
[M+CH3COO]- 374.250821 183.0
[M+Na-2H]- 336.211636 174.1
[M]+ 315.23642142 168.5
[M]- 315.23751858 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