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 197.6
[M+Na]+ 447.09606 207.7
[M-H]- 423.09956 200.5
[M+NH4]+ 442.14066 209.8
[M+K]+ 463.07000 201.6
[M+H-H2O]+ 407.10410 187.3
[M+HCOO]- 469.10504 210.9
[M+CH3COO]- 483.12069 226.8
[M+Na-2H]- 445.08151 196.0
[M]+ 424.10629 202.1
[M]- 424.10739 202.1
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.