CID 72212611

4-(trifluoromethyl)thiophene-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

195.98059 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.98787 132.7
[M+Na]+ 218.96981 142.4
[M-H]- 194.97331 132.0
[M+NH4]+ 214.01441 153.8
[M+K]+ 234.94375 139.7
[M+H-H2O]+ 178.97785 126.0
[M+HCOO]- 240.97879 147.1
[M+CH3COO]- 254.99444 176.6
[M+Na-2H]- 216.95526 133.7
[M]+ 195.98004 130.6
[M]- 195.98114 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