CID 3670147

6-[4-(allyloxy)phenyl]-3-amino-n-(4-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

Structural Information

Molecular Formula
C25H20F3N3O3S
SMILES
COC1=CC=C(C=C1)NC(=O)C2=C(C3=C(S2)N=C(C=C3C(F)(F)F)C4=CC=C(C=C4)OCC=C)N
InChI
InChI=1S/C25H20F3N3O3S/c1-3-12-34-17-8-4-14(5-9-17)19-13-18(25(26,27)28)20-21(29)22(35-24(20)31-19)23(32)30-15-6-10-16(33-2)11-7-15/h3-11,13H,1,12,29H2,2H3,(H,30,32)
InChIKey
QUBYWHHFCLENRB-UHFFFAOYSA-N
Compound name
3-amino-N-(4-methoxyphenyl)-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.11774 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.12502 217.4
[M+Na]+ 522.10696 226.6
[M-H]- 498.11046 223.3
[M+NH4]+ 517.15156 225.6
[M+K]+ 538.08090 218.8
[M+H-H2O]+ 482.11500 205.6
[M+HCOO]- 544.11594 231.4
[M+CH3COO]- 558.13159 243.2
[M+Na-2H]- 520.09241 216.2
[M]+ 499.11719 220.2
[M]- 499.11829 220.2
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.