CID 44755197

1072944-24-1

Structural Information

Molecular Formula
C8H6BF3O3
SMILES
B(C1=CC(=C(C=C1)C=O)C(F)(F)F)(O)O
InChI
InChI=1S/C8H6BF3O3/c10-8(11,12)7-3-6(9(14)15)2-1-5(7)4-13/h1-4,14-15H
InChIKey
OQDHNEKEJVPVDS-UHFFFAOYSA-N
Compound name
[4-formyl-3-(trifluoromethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

218.03621 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04349 138.5
[M+Na]+ 241.02543 147.5
[M-H]- 217.02893 136.1
[M+NH4]+ 236.07003 155.8
[M+K]+ 256.99937 144.5
[M+H-H2O]+ 201.03347 131.2
[M+HCOO]- 263.03441 155.2
[M+CH3COO]- 277.05006 181.9
[M+Na-2H]- 239.01088 142.3
[M]+ 218.03566 134.2
[M]- 218.03676 134.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe