CID 3003210

Chembl72418

Structural Information

Molecular Formula
C15H12Cl3N3OS
SMILES
C1=CC(=C(C(=C1)Cl)C(C(=O)N)NC(=S)NC2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H12Cl3N3OS/c16-8-4-6-9(7-5-8)20-15(23)21-13(14(19)22)12-10(17)2-1-3-11(12)18/h1-7,13H,(H2,19,22)(H2,20,21,23)
InChIKey
IEAYWMAICPUKDU-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)carbamothioylamino]-2-(2,6-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

386.97665 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.98393 181.6
[M+Na]+ 409.96587 188.5
[M-H]- 385.96937 186.4
[M+NH4]+ 405.01047 194.1
[M+K]+ 425.93981 180.8
[M+H-H2O]+ 369.97391 177.2
[M+HCOO]- 431.97485 185.7
[M+CH3COO]- 445.99050 220.5
[M+Na-2H]- 407.95132 179.6
[M]+ 386.97610 183.6
[M]- 386.97720 183.6
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.