CID 3621983

3-amino-n-(3,4-di-cl-ph)-6-ph-4-(tri-f-me)thieno(2,3-b)pyridine-2-carboxamide

Structural Information

Molecular Formula
C21H12Cl2F3N3OS
SMILES
C1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC(=C(C=C4)Cl)Cl)N
InChI
InChI=1S/C21H12Cl2F3N3OS/c22-13-7-6-11(8-14(13)23)28-19(30)18-17(27)16-12(21(24,25)26)9-15(29-20(16)31-18)10-4-2-1-3-5-10/h1-9H,27H2,(H,28,30)
InChIKey
WXQYQHZOIXIPGM-UHFFFAOYSA-N
Compound name
3-amino-N-(3,4-dichlorophenyl)-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

481.00302 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.01030 205.0
[M+Na]+ 503.99224 217.4
[M-H]- 479.99574 210.9
[M+NH4]+ 499.03684 216.0
[M+K]+ 519.96618 207.6
[M+H-H2O]+ 464.00028 195.5
[M+HCOO]- 526.00122 210.6
[M+CH3COO]- 540.01687 213.8
[M+Na-2H]- 501.97769 204.1
[M]+ 481.00247 208.9
[M]- 481.00357 208.9
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.