CID 3621984

3-amino-n-(3-me-ph)-6-ph-4-(trifluoromethyl)thieno(2,3-b)pyridine-2-carboxamide

Structural Information

Molecular Formula
C22H16F3N3OS
SMILES
CC1=CC(=CC=C1)NC(=O)C2=C(C3=C(S2)N=C(C=C3C(F)(F)F)C4=CC=CC=C4)N
InChI
InChI=1S/C22H16F3N3OS/c1-12-6-5-9-14(10-12)27-20(29)19-18(26)17-15(22(23,24)25)11-16(28-21(17)30-19)13-7-3-2-4-8-13/h2-11H,26H2,1H3,(H,27,29)
InChIKey
OUFAWVRUCMZUAY-UHFFFAOYSA-N
Compound name
3-amino-N-(3-methylphenyl)-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

427.09662 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.10390 197.8
[M+Na]+ 450.08584 208.2
[M-H]- 426.08934 204.0
[M+NH4]+ 445.13044 209.2
[M+K]+ 466.05978 199.8
[M+H-H2O]+ 410.09388 186.7
[M+HCOO]- 472.09482 212.4
[M+CH3COO]- 486.11047 207.0
[M+Na-2H]- 448.07129 198.1
[M]+ 427.09607 197.4
[M]- 427.09717 197.4
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.