CID 63704077

[(3-chlorophenyl)methyl]boronic acid

Structural Information

Molecular Formula

C₇H₈BClO₂

SMILES

B(CC1=CC(=CC=C1)Cl)(O)O

InChI

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

InChIKey

BSHSQFJVCZDZPG-UHFFFAOYSA-N

Compound name

(3-chlorophenyl)methylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
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]+	171.037876	129.9
[M+Na]+	193.019818	138.5
[M-H]-	169.023324	131.2
[M+NH4]+	188.064423	150.1
[M+K]+	208.993758	134.6
[M+H-H2O]+	153.027860	126.2
[M+HCOO]-	215.028801	146.9
[M+CH3COO]-	229.044451	172.3
[M+Na-2H]-	191.005266	135.7
[M]+	170.03005142	130.4
[M]-	170.03114858	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe