CID 59298393

917909-56-9

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]+ 240.03006 145.4
[M+Na]+ 262.01200 154.6
[M-H]- 238.01550 145.4
[M+NH4]+ 257.05660 165.1
[M+K]+ 277.98594 151.8
[M+H-H2O]+ 222.02004 137.8
[M+HCOO]- 284.02098 160.9
[M+CH3COO]- 298.03663 189.9
[M+Na-2H]- 259.99745 144.7
[M]+ 239.02223 144.3
[M]- 239.02333 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.