CID 5014036

Ethyl 4-({[6-[4-(allyloxy)phenyl]-3-amino-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbonyl}amino)benzoate

Structural Information

Molecular Formula
C27H22F3N3O4S
SMILES
CCOC(=O)C1=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/C27H22F3N3O4S/c1-3-13-37-18-11-7-15(8-12-18)20-14-19(27(28,29)30)21-22(31)23(38-25(21)33-20)24(34)32-17-9-5-16(6-10-17)26(35)36-4-2/h3,5-12,14H,1,4,13,31H2,2H3,(H,32,34)
InChIKey
WHPKENZJXPELEV-UHFFFAOYSA-N
Compound name
ethyl 4-[[3-amino-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.1283 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.13558 228.3
[M+Na]+ 564.11752 235.9
[M-H]- 540.12102 233.9
[M+NH4]+ 559.16212 234.4
[M+K]+ 580.09146 228.8
[M+H-H2O]+ 524.12556 216.2
[M+HCOO]- 586.12650 240.8
[M+CH3COO]- 600.14215 250.7
[M+Na-2H]- 562.10297 225.6
[M]+ 541.12775 231.7
[M]- 541.12885 231.7
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.