CID 4511096

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

Structural Information

Molecular Formula
C13H15Cl4N3O3S
SMILES
COC1=CC(=C(C=C1)OC)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CCl
InChI
InChI=1S/C13H15Cl4N3O3S/c1-22-7-3-4-9(23-2)8(5-7)18-12(24)20-11(13(15,16)17)19-10(21)6-14/h3-5,11H,6H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKey
RELAHLVKGHMYPY-UHFFFAOYSA-N
Compound name
2-chloro-N-[2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.95883 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.96611 188.6
[M+Na]+ 455.94805 193.4
[M-H]- 431.95155 189.7
[M+NH4]+ 450.99265 199.5
[M+K]+ 471.92199 188.3
[M+H-H2O]+ 415.95609 186.0
[M+HCOO]- 477.95703 186.4
[M+CH3COO]- 491.97268 225.8
[M+Na-2H]- 453.93350 186.7
[M]+ 432.95828 193.2
[M]- 432.95938 193.2
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.