CID 44558177

3-fluoro-5-isopropoxybenzeneboronic acid

Structural Information

Molecular Formula

C₉H₁₂BFO₃

SMILES

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

InChI

InChI=1S/C9H12BFO3/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9/h3-6,12-13H,1-2H3

InChIKey

HJJYROZZJOJOOW-UHFFFAOYSA-N

Compound name

(3-fluoro-5-propan-2-yloxyphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 198.08635 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]+	199.09363	139.3
[M+Na]+	221.07557	146.8
[M-H]-	197.07907	139.4
[M+NH4]+	216.12017	157.6
[M+K]+	237.04951	145.1
[M+H-H2O]+	181.08361	133.3
[M+HCOO]-	243.08455	158.3
[M+CH3COO]-	257.10020	181.4
[M+Na-2H]-	219.06102	141.7
[M]+	198.08580	138.5
[M]-	198.08690	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe