CID 84019604

1782255-44-0

Structural Information

Molecular Formula
C6H2BrF3O2S
SMILES
C1=C(SC(=C1C(F)(F)F)Br)C(=O)O
InChI
InChI=1S/C6H2BrF3O2S/c7-4-2(6(8,9)10)1-3(13-4)5(11)12/h1H,(H,11,12)
InChIKey
JGXCPSNGDVSCRF-UHFFFAOYSA-N
Compound name
5-bromo-4-(trifluoromethyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.8911 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.89838 142.5
[M+Na]+ 296.88032 156.6
[M-H]- 272.88382 145.0
[M+NH4]+ 291.92492 164.4
[M+K]+ 312.85426 144.5
[M+H-H2O]+ 256.88836 141.7
[M+HCOO]- 318.88930 155.1
[M+CH3COO]- 332.90495 187.9
[M+Na-2H]- 294.86577 144.5
[M]+ 273.89055 159.2
[M]- 273.89165 159.2
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

No patent data available for this compound.