CID 16217704

3-(benzyloxy)-2,6-difluorobenzeneboronic acid

Structural Information

Molecular Formula

C₁₃H₁₁BF₂O₃

SMILES

B(C1=C(C=CC(=C1F)OCC2=CC=CC=C2)F)(O)O

InChI

InChI=1S/C13H11BF2O3/c15-10-6-7-11(13(16)12(10)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2

InChIKey

MUKMMBLTLNKOAC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 264.07693 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]+	265.084206	153.8
[M+Na]+	287.066148	162.1
[M-H]-	263.069654	155.8
[M+NH4]+	282.110753	169.1
[M+K]+	303.040088	157.9
[M+H-H2O]+	247.074190	145.2
[M+HCOO]-	309.075131	172.8
[M+CH3COO]-	323.090781	192.2
[M+Na-2H]-	285.051596	156.6
[M]+	264.07638142	151.8
[M]-	264.07747858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe