CID 44118569

3-chloromethylphenylboronic acid

Structural Information

Molecular Formula

C₇H₈BClO₂

SMILES

B(C1=CC(=CC=C1)CCl)(O)O

InChI

InChI=1S/C7H8BClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2

InChIKey

JUDDUYGFBWZTTB-UHFFFAOYSA-N

Compound name

[3-(chloromethyl)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 170.0306 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]+	171.03788	130.6
[M+Na]+	193.01982	143.6
[M+NH4]+	188.06442	139.3
[M+K]+	208.99376	137.7
[M-H]-	169.02332	131.9
[M+Na-2H]-	191.00527	137.2
[M]+	170.03005	133.0
[M]-	170.03115	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe