CID 71092757

1415824-94-0

Structural Information

Molecular Formula

C₁₃H₁₀BF₃O₃

SMILES

B(C1=CC=C(C=C1)OC2=CC=C(C=C2)C(F)(F)F)(O)O

InChI

InChI=1S/C13H10BF3O3/c15-13(16,17)9-1-5-11(6-2-9)20-12-7-3-10(4-8-12)14(18)19/h1-8,18-19H

InChIKey

KZXCMVJHGMMESW-UHFFFAOYSA-N

Compound name

[4-[4-(trifluoromethyl)phenoxy]phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 282.0675 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]+	283.074776	157.1
[M+Na]+	305.056718	164.9
[M-H]-	281.060224	157.6
[M+NH4]+	300.101323	171.4
[M+K]+	321.030658	160.8
[M+H-H2O]+	265.064760	147.9
[M+HCOO]-	327.065701	173.4
[M+CH3COO]-	341.081351	193.6
[M+Na-2H]-	303.042166	160.8
[M]+	282.06695142	152.9
[M]-	282.06804858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe