CID 1022440

354793-21-8

Structural Information

Molecular Formula
C22H16F3N3O2S
SMILES
COC1=CC=C(C=C1)NC(=O)C2=C(C3=C(S2)N=C(C=C3C(F)(F)F)C4=CC=CC=C4)N
InChI
InChI=1S/C22H16F3N3O2S/c1-30-14-9-7-13(8-10-14)27-20(29)19-18(26)17-15(22(23,24)25)11-16(28-21(17)31-19)12-5-3-2-4-6-12/h2-11H,26H2,1H3,(H,27,29)
InChIKey
QIJQVMLMRVVQNX-UHFFFAOYSA-N
Compound name
3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

443.09152 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.098796 200.9
[M+Na]+ 466.080738 210.9
[M-H]- 442.084244 207.2
[M+NH4]+ 461.125343 211.5
[M+K]+ 482.054678 203.3
[M+H-H2O]+ 426.088780 189.6
[M+HCOO]- 488.089721 215.7
[M+CH3COO]- 502.105371 209.9
[M+Na-2H]- 464.066186 201.6
[M]+ 443.09097142 201.9
[M]- 443.09206858 201.9
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

patents stripe