CID 5184403

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

Structural Information

Molecular Formula
C21H21F3N2O3S
SMILES
CCCCOC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)OCC)N
InChI
InChI=1S/C21H21F3N2O3S/c1-3-5-10-29-13-8-6-12(7-9-13)15-11-14(21(22,23)24)16-17(25)18(20(27)28-4-2)30-19(16)26-15/h6-9,11H,3-5,10,25H2,1-2H3
InChIKey
UFANLBVCQZZGAU-UHFFFAOYSA-N
Compound name
ethyl 3-amino-6-(4-butoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

438.1225 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.12978 201.5
[M+Na]+ 461.11172 210.1
[M+NH4]+ 456.15632 205.4
[M+K]+ 477.08566 204.2
[M-H]- 437.11522 199.9
[M+Na-2H]- 459.09717 204.0
[M]+ 438.12195 202.4
[M]- 438.12305 202.4
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

patents stripe