CID 16218038

871125-69-8

Structural Information

Molecular Formula

C₈H₈BF₃O₃

SMILES

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

InChI

InChI=1S/C8H8BF3O3/c1-2-15-8-5(11)3-4(10)6(7(8)12)9(13)14/h3,13-14H,2H2,1H3

InChIKey

SGJHUHAGELVQDV-UHFFFAOYSA-N

Compound name

(3-ethoxy-2,4,6-trifluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 220.05186 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]+	221.05914	138.8
[M+Na]+	243.04108	148.8
[M-H]-	219.04458	136.8
[M+NH4]+	238.08568	156.6
[M+K]+	259.01502	146.1
[M+H-H2O]+	203.04912	131.2
[M+HCOO]-	265.05006	156.8
[M+CH3COO]-	279.06571	185.5
[M+Na-2H]-	241.02653	140.4
[M]+	220.05131	136.6
[M]-	220.05241	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe