CID 3918444

2-cl-n-(2,2,2-trichloro-1-(((2,5-dichloroanilino)carbothioyl)amino)et)acetamide

Structural Information

Molecular Formula
C11H9Cl6N3OS
SMILES
C1=CC(=C(C=C1Cl)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CCl)Cl
InChI
InChI=1S/C11H9Cl6N3OS/c12-4-8(21)19-9(11(15,16)17)20-10(22)18-7-3-5(13)1-2-6(7)14/h1-3,9H,4H2,(H,19,21)(H2,18,20,22)
InChIKey
QAVBYDWSUKDQSW-UHFFFAOYSA-N
Compound name
2-chloro-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.85974 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.867016 190.7
[M+Na]+ 463.848958 194.2
[M-H]- 439.852464 187.8
[M+NH4]+ 458.893563 199.5
[M+K]+ 479.822898 189.7
[M+H-H2O]+ 423.857000 189.3
[M+HCOO]- 485.857941 178.3
[M+CH3COO]- 499.873591 226.5
[M+Na-2H]- 461.834406 185.5
[M]+ 440.85919142 187.6
[M]- 440.86028858 187.6
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.