CID 46739753

3-formyl-4-(trifluoromethoxy)phenyboronic acid

Structural Information

Molecular Formula
C8H6BF3O4
SMILES
B(C1=CC(=C(C=C1)OC(F)(F)F)C=O)(O)O
InChI
InChI=1S/C8H6BF3O4/c10-8(11,12)16-7-2-1-6(9(14)15)3-5(7)4-13/h1-4,14-15H
InChIKey
NMDBNGRHYCPTCY-UHFFFAOYSA-N
Compound name
[3-formyl-4-(trifluoromethoxy)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.03113 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.03841 141.3
[M+Na]+ 257.02035 150.2
[M-H]- 233.02385 139.0
[M+NH4]+ 252.06495 158.0
[M+K]+ 272.99429 147.8
[M+H-H2O]+ 217.02839 133.8
[M+HCOO]- 279.02933 158.3
[M+CH3COO]- 293.04498 184.0
[M+Na-2H]- 255.00580 145.3
[M]+ 234.03058 138.5
[M]- 234.03168 138.5
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

No patent data available for this compound.