CID 91882678

5-(dihydroxyboranyl)-2-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H6BF3O4
SMILES
B(C1=CC(=C(C=C1)C(F)(F)F)C(=O)O)(O)O
InChI
InChI=1S/C8H6BF3O4/c10-8(11,12)6-2-1-4(9(15)16)3-5(6)7(13)14/h1-3,15-16H,(H,13,14)
InChIKey
QOSYAACNUHELBO-UHFFFAOYSA-N
Compound name
5-borono-2-(trifluoromethyl)benzoic 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 141.4
[M+Na]+ 257.02035 149.6
[M-H]- 233.02385 137.7
[M+NH4]+ 252.06495 157.2
[M+K]+ 272.99429 146.9
[M+H-H2O]+ 217.02839 134.3
[M+HCOO]- 279.02933 155.9
[M+CH3COO]- 293.04498 182.6
[M+Na-2H]- 255.00580 143.6
[M]+ 234.03058 136.1
[M]- 234.03168 136.1
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.