CID 3804044

[3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl](4-methylphenyl)methanone

Structural Information

Molecular Formula
C23H17F3N2OS
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)C4=CC=C(C=C4)C)N
InChI
InChI=1S/C23H17F3N2OS/c1-12-3-7-14(8-4-12)17-11-16(23(24,25)26)18-19(27)21(30-22(18)28-17)20(29)15-9-5-13(2)6-10-15/h3-11H,27H2,1-2H3
InChIKey
UWOJKESNXOLVGK-UHFFFAOYSA-N
Compound name
[3-amino-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.10138 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.108656 200.1
[M+Na]+ 449.090598 211.7
[M-H]- 425.094104 206.7
[M+NH4]+ 444.135203 212.2
[M+K]+ 465.064538 203.2
[M+H-H2O]+ 409.098640 189.3
[M+HCOO]- 471.099581 213.4
[M+CH3COO]- 485.115231 209.7
[M+Na-2H]- 447.076046 198.2
[M]+ 426.10083142 201.1
[M]- 426.10192858 201.1
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.