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

8
Patents

204.05695 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.06423 137.4
[M+Na]+ 227.04617 145.3
[M-H]- 203.04967 134.7
[M+NH4]+ 222.09077 155.2
[M+K]+ 243.02011 142.3
[M+H-H2O]+ 187.05421 130.1
[M+HCOO]- 249.05515 153.7
[M+CH3COO]- 263.07080 179.5
[M+Na-2H]- 225.03162 141.8
[M]+ 204.05640 132.0
[M]- 204.05750 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