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]+ 427.10866 200.1
[M+Na]+ 449.09060 211.7
[M-H]- 425.09410 206.7
[M+NH4]+ 444.13520 212.2
[M+K]+ 465.06454 203.2
[M+H-H2O]+ 409.09864 189.3
[M+HCOO]- 471.09958 213.4
[M+CH3COO]- 485.11523 209.7
[M+Na-2H]- 447.07605 198.2
[M]+ 426.10083 201.1
[M]- 426.10193 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.