CID 72213196

5-(trifluoromethyl)thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C6H3F3O2S
SMILES
C1=C(SC=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H3F3O2S/c7-6(8,9)4-1-3(2-12-4)5(10)11/h1-2H,(H,10,11)
InChIKey
QUSPHKDGEXJFMJ-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

195.98059 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe