CID 46739027

[3-(piperidine-1-carbonyl)phenyl]boronic acid pinacol ester

Structural Information

Molecular Formula
C18H26BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)N3CCCCC3
InChI
InChI=1S/C18H26BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-8-9-14(13-15)16(21)20-11-6-5-7-12-20/h8-10,13H,5-7,11-12H2,1-4H3
InChIKey
WACUHMBKMIVYKO-UHFFFAOYSA-N
Compound name
piperidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

315.20056 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.20784 173.2
[M+Na]+ 338.18978 178.9
[M-H]- 314.19328 182.4
[M+NH4]+ 333.23438 189.3
[M+K]+ 354.16372 178.6
[M+H-H2O]+ 298.19782 166.0
[M+HCOO]- 360.19876 187.7
[M+CH3COO]- 374.21441 205.1
[M+Na-2H]- 336.17523 174.3
[M]+ 315.20001 171.7
[M]- 315.20111 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe