CID 2049051

5-(trifluoromethyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H3F3O2S
SMILES
C1=C(SC(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H3F3O2S/c7-6(8,9)4-2-1-3(12-4)5(10)11/h1-2H,(H,10,11)
InChIKey
MTPNYGZXGMOELX-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

102
Patents

195.98059 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.987866 132.7
[M+Na]+ 218.969808 142.4
[M-H]- 194.973314 132.0
[M+NH4]+ 214.014413 153.8
[M+K]+ 234.943748 139.7
[M+H-H2O]+ 178.977850 126.0
[M+HCOO]- 240.978791 147.1
[M+CH3COO]- 254.994441 176.6
[M+Na-2H]- 216.955256 133.7
[M]+ 195.98004142 130.6
[M]- 195.98113858 130.6
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