CID 56737682

4-((diethylamino)methyl)phenylboronic acid pinacol ester hydrochloride

Structural Information

Molecular Formula
C17H28BNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN(CC)CC
InChI
InChI=1S/C17H28BNO2/c1-7-19(8-2)13-14-9-11-15(12-10-14)18-20-16(3,4)17(5,6)21-18/h9-12H,7-8,13H2,1-6H3
InChIKey
VPXPXAUWTQPYDA-UHFFFAOYSA-N
Compound name
N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

289.2213 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.22858 167.2
[M+Na]+ 312.21052 174.2
[M-H]- 288.21402 176.6
[M+NH4]+ 307.25512 186.9
[M+K]+ 328.18446 174.9
[M+H-H2O]+ 272.21856 161.8
[M+HCOO]- 334.21950 188.3
[M+CH3COO]- 348.23515 209.2
[M+Na-2H]- 310.19597 170.9
[M]+ 289.22075 172.1
[M]- 289.22185 172.1
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