CID 63704602

21948-55-0

Structural Information

Molecular Formula
C8H8BF3O2
SMILES
B(CC1=CC(=CC=C1)C(F)(F)F)(O)O
InChI
InChI=1S/C8H8BF3O2/c10-8(11,12)7-3-1-2-6(4-7)5-9(13)14/h1-4,13-14H,5H2
InChIKey
PKPAVUHCLJYRNZ-UHFFFAOYSA-N
Compound name
[3-(trifluoromethyl)phenyl]methylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

204.05695 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.064226 137.4
[M+Na]+ 227.046168 145.3
[M-H]- 203.049674 134.7
[M+NH4]+ 222.090773 155.2
[M+K]+ 243.020108 142.3
[M+H-H2O]+ 187.054210 130.1
[M+HCOO]- 249.055151 153.7
[M+CH3COO]- 263.070801 179.5
[M+Na-2H]- 225.031616 141.8
[M]+ 204.05640142 132.0
[M]- 204.05749858 132.0
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