CID 46739571

{4-[(trifluoromethyl)sulfanyl]phenyl}boronic acid

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

22
Patents

222.01337 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.02065 138.4
[M+Na]+ 245.00259 146.5
[M-H]- 221.00609 135.7
[M+NH4]+ 240.04719 155.9
[M+K]+ 260.97653 142.7
[M+H-H2O]+ 205.01063 130.9
[M+HCOO]- 267.01157 149.8
[M+CH3COO]- 281.02722 180.3
[M+Na-2H]- 242.98804 140.4
[M]+ 222.01282 134.9
[M]- 222.01392 134.9
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