CID 3275809

Ethyl 2-({1-[(2-bromobenzoyl)amino]-2,2,2-trichloroethyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C20H20BrCl3N2O3S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(C(Cl)(Cl)Cl)NC(=O)C3=CC=CC=C3Br
InChI
InChI=1S/C20H20BrCl3N2O3S/c1-2-29-18(28)15-12-8-4-6-10-14(12)30-17(15)26-19(20(22,23)24)25-16(27)11-7-3-5-9-13(11)21/h3,5,7,9,19,26H,2,4,6,8,10H2,1H3,(H,25,27)
InChIKey
DUCNUQLYFVREBL-UHFFFAOYSA-N
Compound name
ethyl 2-[[1-[(2-bromobenzoyl)amino]-2,2,2-trichloroethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.94434 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.95162 207.5
[M+Na]+ 574.93356 216.1
[M-H]- 550.93706 215.4
[M+NH4]+ 569.97816 220.9
[M+K]+ 590.90750 202.0
[M+H-H2O]+ 534.94160 208.9
[M+HCOO]- 596.94254 205.4
[M+CH3COO]- 610.95819 238.1
[M+Na-2H]- 572.91901 206.7
[M]+ 551.94379 229.7
[M]- 551.94489 229.7
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.