CID 2887364

Chembl265469

Structural Information

Molecular Formula
C19H18Cl3N3O2S
SMILES
CC(=O)C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C19H18Cl3N3O2S/c1-12(26)14-7-9-15(10-8-14)23-18(28)25-17(19(20,21)22)24-16(27)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,24,27)(H2,23,25,28)
InChIKey
XDJFIKWBKYTBRW-UHFFFAOYSA-N
Compound name
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.01852 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.02580 206.9
[M+Na]+ 480.00774 216.6
[M+NH4]+ 475.05234 212.7
[M+K]+ 495.98168 208.0
[M-H]- 456.01124 209.6
[M+Na-2H]- 477.99319 212.2
[M]+ 457.01797 210.1
[M]- 457.01907 210.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.