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: 25
Patents: 239.02278 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	240.03006	153.8
[M+Na]+	262.01200	159.5
[M+NH4]+	257.05660	158.6
[M+K]+	277.98594	155.9
[M-H]-	238.01550	149.7
[M+Na-2H]-	259.99745	154.5
[M]+	239.02223	153.3
[M]-	239.02333	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe