CID 3626898

2-cl-n-(2,2,2-trichloro-1-(((4-ethoxyanilino)carbothioyl)amino)ethyl)acetamide

Structural Information

Molecular Formula
C13H15Cl4N3O2S
SMILES
CCOC1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CCl
InChI
InChI=1S/C13H15Cl4N3O2S/c1-2-22-9-5-3-8(4-6-9)18-12(23)20-11(13(15,16)17)19-10(21)7-14/h3-6,11H,2,7H2,1H3,(H,19,21)(H2,18,20,23)
InChIKey
FFAWIBUNMWBLKQ-UHFFFAOYSA-N
Compound name
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.9639 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.97118 186.9
[M+Na]+ 439.95312 191.1
[M-H]- 415.95662 187.6
[M+NH4]+ 434.99772 198.1
[M+K]+ 455.92706 185.2
[M+H-H2O]+ 399.96116 184.0
[M+HCOO]- 461.96210 184.3
[M+CH3COO]- 475.97775 222.7
[M+Na-2H]- 437.93857 185.2
[M]+ 416.96335 189.8
[M]- 416.96445 189.8
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.