CID 45791103

1256355-44-8

Structural Information

Molecular Formula

C₁₂H₁₈BNO₂

SMILES

B(C1=CC(=CC=C1)C(C)N2CCCC2)(O)O

InChI

InChI=1S/C12H18BNO2/c1-10(14-7-2-3-8-14)11-5-4-6-12(9-11)13(15)16/h4-6,9-10,15-16H,2-3,7-8H2,1H3

InChIKey

OSQBDXBDCHOEAV-UHFFFAOYSA-N

Compound name

[3-(1-pyrrolidin-1-ylethyl)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 219.14307 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.15035	150.5
[M+Na]+	242.13229	154.9
[M-H]-	218.13579	152.6
[M+NH4]+	237.17689	167.6
[M+K]+	258.10623	152.1
[M+H-H2O]+	202.14033	143.6
[M+HCOO]-	264.14127	167.3
[M+CH3COO]-	278.15692	183.4
[M+Na-2H]-	240.11774	150.7
[M]+	219.14252	145.9
[M]-	219.14362	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe