CID 46739571

947533-15-5

Structural Information

Molecular Formula
C7H6BF3O2S
SMILES
B(C1=CC=C(C=C1)SC(F)(F)F)(O)O
InChI
InChI=1S/C7H6BF3O2S/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H
InChIKey
LCTCJAHRVYNYTQ-UHFFFAOYSA-N
Compound name
[4-(trifluoromethylsulfanyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

222.01337 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.02065 146.4
[M+Na]+ 245.00259 154.0
[M+NH4]+ 240.04719 151.8
[M+K]+ 260.97653 148.6
[M-H]- 221.00609 142.4
[M+Na-2H]- 242.98804 149.0
[M]+ 222.01282 146.4
[M]- 222.01392 146.4
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