CID 42614540

3-chloro-4-formylphenylboronic acid

Structural Information

Molecular Formula

C₇H₆BClO₃

SMILES

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

InChI

InChI=1S/C7H6BClO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H

InChIKey

KDIYVLXLPNHJRZ-UHFFFAOYSA-N

Compound name

(3-chloro-4-formylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 90
Patents: 184.00986 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]+	185.01714	130.9
[M+Na]+	206.99908	140.5
[M-H]-	183.00258	132.5
[M+NH4]+	202.04368	150.6
[M+K]+	222.97302	136.7
[M+H-H2O]+	167.00712	127.2
[M+HCOO]-	229.00806	148.3
[M+CH3COO]-	243.02371	174.7
[M+Na-2H]-	204.98453	135.9
[M]+	184.00931	132.4
[M]-	184.01041	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe