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]+ 432.07881 195.7
[M+Na]+ 454.06075 206.6
[M-H]- 430.06425 200.8
[M+NH4]+ 449.10535 206.9
[M+K]+ 470.03469 198.0
[M+H-H2O]+ 414.06879 183.9
[M+HCOO]- 476.06973 209.7
[M+CH3COO]- 490.08538 204.8
[M+Na-2H]- 452.04620 196.0
[M]+ 431.07098 194.1
[M]- 431.07208 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.