CID 44558184

4-ethoxy-3-(trifluoromethyl)benzeneboronic acid

Structural Information

Molecular Formula
C9H10BF3O3
SMILES
B(C1=CC(=C(C=C1)OCC)C(F)(F)F)(O)O
InChI
InChI=1S/C9H10BF3O3/c1-2-16-8-4-3-6(10(14)15)5-7(8)9(11,12)13/h3-5,14-15H,2H2,1H3
InChIKey
SHCPXHBLEGXHIV-UHFFFAOYSA-N
Compound name
[4-ethoxy-3-(trifluoromethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

234.0675 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.07478 144.7
[M+Na]+ 257.05672 153.0
[M-H]- 233.06022 142.1
[M+NH4]+ 252.10132 161.5
[M+K]+ 273.03066 150.4
[M+H-H2O]+ 217.06476 137.1
[M+HCOO]- 279.06570 160.9
[M+CH3COO]- 293.08135 185.8
[M+Na-2H]- 255.04217 147.9
[M]+ 234.06695 141.4
[M]- 234.06805 141.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe