CID 2887364

303062-46-6

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 199.3
[M+Na]+ 480.00774 203.1
[M-H]- 456.01124 203.9
[M+NH4]+ 475.05234 208.8
[M+K]+ 495.98168 196.1
[M+H-H2O]+ 440.01578 194.2
[M+HCOO]- 502.01672 201.0
[M+CH3COO]- 516.03237 231.0
[M+Na-2H]- 477.99319 198.2
[M]+ 457.01797 202.6
[M]- 457.01907 202.6
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.