CID 1990763

420835-57-0

Structural Information

Molecular Formula
C21H13F4N3OS
SMILES
C1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC=CC=C4F)N
InChI
InChI=1S/C21H13F4N3OS/c22-13-8-4-5-9-14(13)27-19(29)18-17(26)16-12(21(23,24)25)10-15(28-20(16)30-18)11-6-2-1-3-7-11/h1-10H,26H2,(H,27,29)
InChIKey
MJWYGJBBNLBAJA-UHFFFAOYSA-N
Compound name
3-amino-N-(2-fluorophenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.07153 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.078806 195.7
[M+Na]+ 454.060748 206.6
[M-H]- 430.064254 200.8
[M+NH4]+ 449.105353 206.9
[M+K]+ 470.034688 198.0
[M+H-H2O]+ 414.068790 183.9
[M+HCOO]- 476.069731 209.7
[M+CH3COO]- 490.085381 204.8
[M+Na-2H]- 452.046196 196.0
[M]+ 431.07098142 194.1
[M]- 431.07207858 194.1
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.