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]+ 444.09880 200.9
[M+Na]+ 466.08074 210.9
[M-H]- 442.08424 207.2
[M+NH4]+ 461.12534 211.5
[M+K]+ 482.05468 203.3
[M+H-H2O]+ 426.08878 189.6
[M+HCOO]- 488.08972 215.7
[M+CH3COO]- 502.10537 209.9
[M+Na-2H]- 464.06619 201.6
[M]+ 443.09097 201.9
[M]- 443.09207 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