CID 387144

Nsc680627

Structural Information

Molecular Formula
C17H10F6N2OS
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CNC(=O)C2=CC3=C(C=CS3)N=C2C(F)(F)F
InChI
InChI=1S/C17H10F6N2OS/c18-16(19,20)10-3-1-2-9(6-10)8-24-15(26)11-7-13-12(4-5-27-13)25-14(11)17(21,22)23/h1-7H,8H2,(H,24,26)
InChIKey
PTLLMMYRTMAZCX-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.0418 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04908 184.9
[M+Na]+ 427.03102 195.8
[M-H]- 403.03452 184.5
[M+NH4]+ 422.07562 197.8
[M+K]+ 443.00496 188.5
[M+H-H2O]+ 387.03906 172.7
[M+HCOO]- 449.04000 194.8
[M+CH3COO]- 463.05565 219.9
[M+Na-2H]- 425.01647 186.0
[M]+ 404.04125 181.9
[M]- 404.04235 181.9
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.