CID 4390538

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

Structural Information

Molecular Formula
C19H18BrCl3N2O3S
SMILES
COC(=O)C1=C(SC2=C1CCCC2)NC(C(Cl)(Cl)Cl)NC(=O)C3=CC=CC=C3Br
InChI
InChI=1S/C19H18BrCl3N2O3S/c1-28-17(27)14-11-7-3-5-9-13(11)29-16(14)25-18(19(21,22)23)24-15(26)10-6-2-4-8-12(10)20/h2,4,6,8,18,25H,3,5,7,9H2,1H3,(H,24,26)
InChIKey
WRFXHQBWIKVRJR-UHFFFAOYSA-N
Compound name
methyl 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

537.9287 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.93598 203.3
[M+Na]+ 560.91792 212.4
[M-H]- 536.92142 211.4
[M+NH4]+ 555.96252 217.3
[M+K]+ 576.89186 198.4
[M+H-H2O]+ 520.92596 205.0
[M+HCOO]- 582.92690 201.6
[M+CH3COO]- 596.94255 235.5
[M+Na-2H]- 558.90337 203.0
[M]+ 537.92815 225.3
[M]- 537.92925 225.3
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.