CID 16217918

849062-09-5

Structural Information

Molecular Formula

C₇H₅BF₂O₃

SMILES

B(C1=C(C=CC(=C1F)C=O)F)(O)O

InChI

InChI=1S/C7H5BF2O3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-3,12-13H

InChIKey

GLQAPMRINNTHGJ-UHFFFAOYSA-N

Compound name

(2,6-difluoro-3-formylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 186.02998 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]+	187.03726	130.4
[M+Na]+	209.01920	140.3
[M-H]-	185.02270	129.7
[M+NH4]+	204.06380	149.3
[M+K]+	224.99314	137.5
[M+H-H2O]+	169.02724	123.9
[M+HCOO]-	231.02818	150.1
[M+CH3COO]-	245.04383	177.6
[M+Na-2H]-	207.00465	133.9
[M]+	186.02943	128.0
[M]-	186.03053	128.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe