CID 3792189

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

Structural Information

Molecular Formula
C26H22F3N3O3S
SMILES
CCOC1=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/C26H22F3N3O3S/c1-3-13-35-18-9-5-15(6-10-18)20-14-19(26(27,28)29)21-22(30)23(36-25(21)32-20)24(33)31-16-7-11-17(12-8-16)34-4-2/h3,5-12,14H,1,4,13,30H2,2H3,(H,31,33)
InChIKey
SLAWCZPSWBQGPV-UHFFFAOYSA-N
Compound name
3-amino-N-(4-ethoxyphenyl)-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

513.1334 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.14068 221.7
[M+Na]+ 536.12262 230.3
[M-H]- 512.12612 227.4
[M+NH4]+ 531.16722 229.3
[M+K]+ 552.09656 222.4
[M+H-H2O]+ 496.13066 209.6
[M+HCOO]- 558.13160 235.3
[M+CH3COO]- 572.14725 246.0
[M+Na-2H]- 534.10807 220.0
[M]+ 513.13285 224.8
[M]- 513.13395 224.8
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.