CID 44119180

4-{[2-(piperidin-1-yl)ethyl]carbamoyl}benzeneboronic acid hydrochloride

Structural Information

Molecular Formula
C14H21BN2O3
SMILES
B(C1=CC=C(C=C1)C(=O)NCCN2CCCCC2)(O)O
InChI
InChI=1S/C14H21BN2O3/c18-14(12-4-6-13(7-5-12)15(19)20)16-8-11-17-9-2-1-3-10-17/h4-7,19-20H,1-3,8-11H2,(H,16,18)
InChIKey
NNAVSMPHTRHGJP-UHFFFAOYSA-N
Compound name
[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

276.16452 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17180 163.9
[M+Na]+ 299.15374 165.8
[M-H]- 275.15724 165.1
[M+NH4]+ 294.19834 176.2
[M+K]+ 315.12768 162.7
[M+H-H2O]+ 259.16178 155.6
[M+HCOO]- 321.16272 179.3
[M+CH3COO]- 335.17837 195.8
[M+Na-2H]- 297.13919 165.3
[M]+ 276.16397 157.8
[M]- 276.16507 157.8
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