CID 3684518

3-amino-6-(4-butoxyphenyl)-n-(4-ethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

Structural Information

Molecular Formula
C27H26F3N3O3S
SMILES
CCCCOC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC=C(C=C4)OCC)N
InChI
InChI=1S/C27H26F3N3O3S/c1-3-5-14-36-19-10-6-16(7-11-19)21-15-20(27(28,29)30)22-23(31)24(37-26(22)33-21)25(34)32-17-8-12-18(13-9-17)35-4-2/h6-13,15H,3-5,14,31H2,1-2H3,(H,32,34)
InChIKey
AEMYRRFQLALPOM-UHFFFAOYSA-N
Compound name
3-amino-6-(4-butoxyphenyl)-N-(4-ethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.1647 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.17198 226.2
[M+Na]+ 552.15392 234.1
[M-H]- 528.15742 231.7
[M+NH4]+ 547.19852 233.2
[M+K]+ 568.12786 226.6
[M+H-H2O]+ 512.16196 213.9
[M+HCOO]- 574.16290 239.3
[M+CH3COO]- 588.17855 249.5
[M+Na-2H]- 550.13937 224.1
[M]+ 529.16415 230.3
[M]- 529.16525 230.3
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.