CID 2734671

(3,4,5-trifluorophenyl)boronic acid

Structural Information

Molecular Formula
C6H4BF3O2
SMILES
B(C1=CC(=C(C(=C1)F)F)F)(O)O
InChI
InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
InChIKey
UHDDEIOYXFXNNJ-UHFFFAOYSA-N
Compound name
(3,4,5-trifluorophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1762
Patents

176.02565 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.03293 126.8
[M+Na]+ 199.01487 136.9
[M-H]- 175.01837 124.9
[M+NH4]+ 194.05947 146.2
[M+K]+ 214.98881 134.0
[M+H-H2O]+ 159.02291 119.7
[M+HCOO]- 221.02385 145.3
[M+CH3COO]- 235.03950 176.1
[M+Na-2H]- 197.00032 130.2
[M]+ 176.02510 122.0
[M]- 176.02620 122.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe