CID 2779084

2,5-bis(trifluoromethyl)benzeneboronic acid

Structural Information

Molecular Formula
C8H5BF6O2
SMILES
B(C1=C(C=CC(=C1)C(F)(F)F)C(F)(F)F)(O)O
InChI
InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-2-5(8(13,14)15)6(3-4)9(16)17/h1-3,16-17H
InChIKey
CVZMLRIREADJRS-UHFFFAOYSA-N
Compound name
[2,5-bis(trifluoromethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

258.0287 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.035976 145.0
[M+Na]+ 281.017918 154.4
[M-H]- 257.021424 139.0
[M+NH4]+ 276.062523 160.7
[M+K]+ 296.991858 150.7
[M+H-H2O]+ 241.025960 135.6
[M+HCOO]- 303.026901 156.4
[M+CH3COO]- 317.042551 189.3
[M+Na-2H]- 279.003366 147.8
[M]+ 258.02815142 135.4
[M]- 258.02924858 135.4
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