CID 5102793

Ethyl 5-(benzoylamino)-2-{[1-(benzoylamino)-2,2,2-trichloroethyl]amino}-4-methyl-3-thiophenecarboxylate

Structural Information

Molecular Formula
C24H22Cl3N3O4S
SMILES
CCOC(=O)C1=C(SC(=C1C)NC(=O)C2=CC=CC=C2)NC(C(Cl)(Cl)Cl)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C24H22Cl3N3O4S/c1-3-34-22(33)17-14(2)20(28-18(31)15-10-6-4-7-11-15)35-21(17)30-23(24(25,26)27)29-19(32)16-12-8-5-9-13-16/h4-13,23,30H,3H2,1-2H3,(H,28,31)(H,29,32)
InChIKey
JYWSDYDCHNUNNJ-UHFFFAOYSA-N
Compound name
ethyl 5-benzamido-2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.0397 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.04698 224.8
[M+Na]+ 576.02892 228.8
[M-H]- 552.03242 233.2
[M+NH4]+ 571.07352 232.4
[M+K]+ 592.00286 223.1
[M+H-H2O]+ 536.03696 219.0
[M+HCOO]- 598.03790 227.5
[M+CH3COO]- 612.05355 247.2
[M+Na-2H]- 574.01437 221.5
[M]+ 553.03915 232.2
[M]- 553.04025 232.2
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.