CID 53412038

3-fluoro-2-formylbenzeneboronic acid

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H6BFO3/c9-7-3-1-2-6(8(11)12)5(7)4-10/h1-4,11-12H

InChIKey

GVHWLCYABLWGIR-UHFFFAOYSA-N

Compound name

(3-fluoro-2-formylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 168.0394 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]+	169.046676	128.4
[M+Na]+	191.028618	137.4
[M-H]-	167.032124	128.8
[M+NH4]+	186.073223	147.9
[M+K]+	207.002558	135.0
[M+H-H2O]+	151.036660	122.8
[M+HCOO]-	213.037601	149.3
[M+CH3COO]-	227.053251	173.5
[M+Na-2H]-	189.014066	133.2
[M]+	168.03885142	126.8
[M]-	168.03994858	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe