CID 3126715

Ethyl 5-(anilinocarbonyl)-4-methyl-2-{[2,2,2-trichloro-1-(isobutyrylamino)ethyl]amino}-3-thiophenecarboxylate

Structural Information

Molecular Formula
C21H24Cl3N3O4S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)NC2=CC=CC=C2)NC(C(Cl)(Cl)Cl)NC(=O)C(C)C
InChI
InChI=1S/C21H24Cl3N3O4S/c1-5-31-19(30)14-12(4)15(17(29)25-13-9-7-6-8-10-13)32-18(14)27-20(21(22,23)24)26-16(28)11(2)3/h6-11,20,27H,5H2,1-4H3,(H,25,29)(H,26,28)
InChIKey
XEEOQWHHPVQGRE-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.0553 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.06258 221.2
[M+Na]+ 542.04452 227.8
[M+NH4]+ 537.08912 225.1
[M+K]+ 558.01846 223.2
[M-H]- 518.04802 221.9
[M+Na-2H]- 540.02997 223.1
[M]+ 519.05475 223.1
[M]- 519.05585 223.1
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.