CID 53216414

1256346-20-9

Structural Information

Molecular Formula

C₈H₉BClFO₃

SMILES

B(C1=C(C(=C(C=C1)Cl)OCC)F)(O)O

InChI

InChI=1S/C8H9BClFO3/c1-2-14-8-6(10)4-3-5(7(8)11)9(12)13/h3-4,12-13H,2H2,1H3

InChIKey

ZYYWSKDKBTVQBH-UHFFFAOYSA-N

Compound name

(4-chloro-3-ethoxy-2-fluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 218.03172 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]+	219.03900	138.3
[M+Na]+	241.02094	148.2
[M-H]-	217.02444	138.7
[M+NH4]+	236.06554	157.0
[M+K]+	256.99488	144.3
[M+H-H2O]+	201.02898	133.6
[M+HCOO]-	263.02992	154.2
[M+CH3COO]-	277.04557	182.5
[M+Na-2H]-	239.00639	141.6
[M]+	218.03117	140.2
[M]-	218.03227	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe