CID 1783674

Ethyl 3-amino-6-(4-propoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

Structural Information

Molecular Formula
C20H19F3N2O3S
SMILES
CCCOC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)OCC)N
InChI
InChI=1S/C20H19F3N2O3S/c1-3-9-28-12-7-5-11(6-8-12)14-10-13(20(21,22)23)15-16(24)17(19(26)27-4-2)29-18(15)25-14/h5-8,10H,3-4,9,24H2,1-2H3
InChIKey
XZYJEPPQASBVCC-UHFFFAOYSA-N
Compound name
ethyl 3-amino-6-(4-propoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.10684 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.11412 197.4
[M+Na]+ 447.09606 206.2
[M+NH4]+ 442.14066 201.5
[M+K]+ 463.07000 200.5
[M-H]- 423.09956 195.8
[M+Na-2H]- 445.08151 200.2
[M]+ 424.10629 198.4
[M]- 424.10739 198.4
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.