CID 24274701

929028-43-3

Structural Information

Molecular Formula
C7H3F3O3S
SMILES
C1=C(SC(=C1)C(=O)O)C(=O)C(F)(F)F
InChI
InChI=1S/C7H3F3O3S/c8-7(9,10)5(11)3-1-2-4(14-3)6(12)13/h1-2H,(H,12,13)
InChIKey
CMNFOQDCQDBAGO-UHFFFAOYSA-N
Compound name
5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

223.9755 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.982776 139.5
[M+Na]+ 246.964718 148.6
[M-H]- 222.968224 138.7
[M+NH4]+ 242.009323 159.2
[M+K]+ 262.938658 146.1
[M+H-H2O]+ 206.972760 132.6
[M+HCOO]- 268.973701 153.0
[M+CH3COO]- 282.989351 181.6
[M+Na-2H]- 244.950166 139.2
[M]+ 223.97495142 137.9
[M]- 223.97604858 137.9
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