CID 21950483

5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C12H7F3O3S
SMILES
C1=CC(=CC=C1C2=CC=C(S2)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C12H7F3O3S/c13-12(14,15)18-8-3-1-7(2-4-8)9-5-6-10(19-9)11(16)17/h1-6H,(H,16,17)
InChIKey
SBZXAJFNJZPCHU-UHFFFAOYSA-N
Compound name
5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

288.0068 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.01408 157.2
[M+Na]+ 310.99602 166.5
[M-H]- 286.99952 159.6
[M+NH4]+ 306.04062 174.4
[M+K]+ 326.96996 162.4
[M+H-H2O]+ 271.00406 149.0
[M+HCOO]- 333.00500 171.5
[M+CH3COO]- 347.02065 193.3
[M+Na-2H]- 308.98147 157.2
[M]+ 288.00625 156.9
[M]- 288.00735 156.9
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