CID 74788617

3-isobutoxy-4-(trifluoromethyl)phenylboronic acid

Structural Information

Molecular Formula
C11H14BF3O3
SMILES
B(C1=CC(=C(C=C1)C(F)(F)F)OCC(C)C)(O)O
InChI
InChI=1S/C11H14BF3O3/c1-7(2)6-18-10-5-8(12(16)17)3-4-9(10)11(13,14)15/h3-5,7,16-17H,6H2,1-2H3
InChIKey
JEYNJBYXUIEAPH-UHFFFAOYSA-N
Compound name
[3-(2-methylpropoxy)-4-(trifluoromethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.09882 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10610 153.7
[M+Na]+ 285.08804 160.9
[M-H]- 261.09154 150.9
[M+NH4]+ 280.13264 169.3
[M+K]+ 301.06198 158.4
[M+H-H2O]+ 245.09608 145.9
[M+HCOO]- 307.09702 168.3
[M+CH3COO]- 321.11267 192.7
[M+Na-2H]- 283.07349 154.7
[M]+ 262.09827 150.6
[M]- 262.09937 150.6
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.