CID 5021679

N-(1-(((4-acetylanilino)carbothioyl)amino)-2,2,2-trichloroethyl)-2-cl-acetamide

Structural Information

Molecular Formula
C13H13Cl4N3O2S
SMILES
CC(=O)C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CCl
InChI
InChI=1S/C13H13Cl4N3O2S/c1-7(21)8-2-4-9(5-3-8)18-12(23)20-11(13(15,16)17)19-10(22)6-14/h2-5,11H,6H2,1H3,(H,19,22)(H2,18,20,23)
InChIKey
VONQYDHXEOFWKV-UHFFFAOYSA-N
Compound name
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.94827 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.95555 185.5
[M+Na]+ 437.93749 189.7
[M-H]- 413.94099 186.4
[M+NH4]+ 432.98209 196.7
[M+K]+ 453.91143 183.8
[M+H-H2O]+ 397.94553 182.9
[M+HCOO]- 459.94647 182.3
[M+CH3COO]- 473.96212 222.8
[M+Na-2H]- 435.92294 182.9
[M]+ 414.94772 187.4
[M]- 414.94882 187.4
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.