CID 20747642

1021860-94-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

204.05695 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.06423 136.8
[M+Na]+ 227.04617 145.6
[M-H]- 203.04967 134.5
[M+NH4]+ 222.09077 154.9
[M+K]+ 243.02011 142.7
[M+H-H2O]+ 187.05421 129.8
[M+HCOO]- 249.05515 153.1
[M+CH3COO]- 263.07080 180.7
[M+Na-2H]- 225.03162 140.5
[M]+ 204.05640 131.8
[M]- 204.05750 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