CID 72213201

[2-chloro-5-(trifluoromethyl)thiophen-3-yl]boronic acid

Structural Information

Molecular Formula
C5H3BClF3O2S
SMILES
B(C1=C(SC(=C1)C(F)(F)F)Cl)(O)O
InChI
InChI=1S/C5H3BClF3O2S/c7-4-2(6(11)12)1-3(13-4)5(8,9)10/h1,11-12H
InChIKey
MXNKNPBEDLDSIX-UHFFFAOYSA-N
Compound name
[2-chloro-5-(trifluoromethyl)thiophen-3-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

229.95874 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.966016 135.7
[M+Na]+ 252.947958 146.1
[M-H]- 228.951464 133.9
[M+NH4]+ 247.992563 155.9
[M+K]+ 268.921898 141.4
[M+H-H2O]+ 212.956000 130.3
[M+HCOO]- 274.956941 144.0
[M+CH3COO]- 288.972591 179.3
[M+Na-2H]- 250.933406 135.7
[M]+ 229.95819142 134.6
[M]- 229.95928858 134.6
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