CID 2783361

5-cyano-2-fluorobenzeneboronic acid

Structural Information

Molecular Formula

C₇H₅BFNO₂

SMILES

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

InChI

InChI=1S/C7H5BFNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H

InChIKey

ITCSMTHUTFTXLE-UHFFFAOYSA-N

Compound name

(5-cyano-2-fluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 413
Patents: 165.03973 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]+	166.04701	130.7
[M+Na]+	188.02895	141.2
[M-H]-	164.03245	131.0
[M+NH4]+	183.07355	148.3
[M+K]+	204.00289	138.2
[M+H-H2O]+	148.03699	118.7
[M+HCOO]-	210.03793	147.9
[M+CH3COO]-	224.05358	186.6
[M+Na-2H]-	186.01440	135.1
[M]+	165.03918	123.4
[M]-	165.04028	123.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe