CID 4198001

{2-[(piperidin-1-yl)methyl]phenyl}boronic acid

Structural Information

Molecular Formula
C12H18BNO2
SMILES
B(C1=CC=CC=C1CN2CCCCC2)(O)O
InChI
InChI=1S/C12H18BNO2/c15-13(16)12-7-3-2-6-11(12)10-14-8-4-1-5-9-14/h2-3,6-7,15-16H,1,4-5,8-10H2
InChIKey
XLKFVMDAESHIHV-UHFFFAOYSA-N
Compound name
[2-(piperidin-1-ylmethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

219.14307 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.15035 149.9
[M+Na]+ 242.13229 153.6
[M-H]- 218.13579 151.5
[M+NH4]+ 237.17689 165.1
[M+K]+ 258.10623 150.3
[M+H-H2O]+ 202.14033 142.4
[M+HCOO]- 264.14127 165.5
[M+CH3COO]- 278.15692 183.0
[M+Na-2H]- 240.11774 152.9
[M]+ 219.14252 143.7
[M]- 219.14362 143.7
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