CID 2887221

Ethyl 1-(((4-acetylanilino)carbothioyl)amino)-2,2,2-trichloroethylcarbamate

Structural Information

Molecular Formula
C14H16Cl3N3O3S
SMILES
CCOC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=C(C=C1)C(=O)C
InChI
InChI=1S/C14H16Cl3N3O3S/c1-3-23-13(22)20-11(14(15,16)17)19-12(24)18-10-6-4-9(5-7-10)8(2)21/h4-7,11H,3H2,1-2H3,(H,20,22)(H2,18,19,24)
InChIKey
NODCYFDETSWXOF-UHFFFAOYSA-N
Compound name
ethyl N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.9978 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.00508 187.0
[M+Na]+ 433.98702 191.3
[M-H]- 409.99052 189.3
[M+NH4]+ 429.03162 198.7
[M+K]+ 449.96096 185.9
[M+H-H2O]+ 393.99506 183.4
[M+HCOO]- 455.99600 189.1
[M+CH3COO]- 470.01165 222.4
[M+Na-2H]- 431.97247 185.5
[M]+ 410.99725 191.4
[M]- 410.99835 191.4
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.