CID 59298393

Ethyl 2-amino-4-(trifluoromethyl)thiophene-3-carboxylate

Structural Information

Molecular Formula
C8H8F3NO2S
SMILES
CCOC(=O)C1=C(SC=C1C(F)(F)F)N
InChI
InChI=1S/C8H8F3NO2S/c1-2-14-7(13)5-4(8(9,10)11)3-15-6(5)12/h3H,2,12H2,1H3
InChIKey
XXOJAIFAWOOYMV-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-(trifluoromethyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

239.02278 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.030056 145.4
[M+Na]+ 262.011998 154.6
[M-H]- 238.015504 145.4
[M+NH4]+ 257.056603 165.1
[M+K]+ 277.985938 151.8
[M+H-H2O]+ 222.020040 137.8
[M+HCOO]- 284.020981 160.9
[M+CH3COO]- 298.036631 189.9
[M+Na-2H]- 259.997446 144.7
[M]+ 239.02223142 144.3
[M]- 239.02332858 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe