CID 11708516

Schembl4141410

Structural Information

Molecular Formula
C7H4F3NO3S
SMILES
C1=CSC(=C1C(=O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO3S/c8-7(9,10)6(14)11-4-3(5(12)13)1-2-15-4/h1-2H,(H,11,14)(H,12,13)
InChIKey
XODRJGQHURCNDJ-UHFFFAOYSA-N
Compound name
2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

238.9864 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.99368 143.5
[M+Na]+ 261.97562 151.6
[M-H]- 237.97912 142.4
[M+NH4]+ 257.02022 162.1
[M+K]+ 277.94956 148.9
[M+H-H2O]+ 221.98366 135.9
[M+HCOO]- 283.98460 157.8
[M+CH3COO]- 298.00025 185.8
[M+Na-2H]- 259.96107 143.6
[M]+ 238.98585 140.8
[M]- 238.98695 140.8
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