CID 44558152

2-methyl-4-(trifluoromethyl)benzeneboronic acid

Structural Information

Molecular Formula
C8H8BF3O2
SMILES
B(C1=C(C=C(C=C1)C(F)(F)F)C)(O)O
InChI
InChI=1S/C8H8BF3O2/c1-5-4-6(8(10,11)12)2-3-7(5)9(13)14/h2-4,13-14H,1H3
InChIKey
USEHFBIGOATLIA-UHFFFAOYSA-N
Compound name
[2-methyl-4-(trifluoromethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

169
Patents

204.05695 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.064226 136.8
[M+Na]+ 227.046168 145.6
[M-H]- 203.049674 134.5
[M+NH4]+ 222.090773 154.9
[M+K]+ 243.020108 142.7
[M+H-H2O]+ 187.054210 129.8
[M+HCOO]- 249.055151 153.1
[M+CH3COO]- 263.070801 180.7
[M+Na-2H]- 225.031616 140.5
[M]+ 204.05640142 131.8
[M]- 204.05749858 131.8
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