CID 2897946

Ethyl 2,2,2-trichloro-1-{[(2-chloroanilino)carbothioyl]amino}ethylcarbamate

Structural Information

Molecular Formula
C12H13Cl4N3O2S
SMILES
CCOC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC=C1Cl
InChI
InChI=1S/C12H13Cl4N3O2S/c1-2-21-11(20)19-9(12(14,15)16)18-10(22)17-8-6-4-3-5-7(8)13/h3-6,9H,2H2,1H3,(H,19,20)(H2,17,18,22)
InChIKey
FLXDBCIXYRFRHU-UHFFFAOYSA-N
Compound name
ethyl N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.94827 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.95555 183.1
[M+Na]+ 425.93749 187.8
[M-H]- 401.94099 184.0
[M+NH4]+ 420.98209 194.9
[M+K]+ 441.91143 182.1
[M+H-H2O]+ 385.94553 180.4
[M+HCOO]- 447.94647 180.8
[M+CH3COO]- 461.96212 219.5
[M+Na-2H]- 423.92294 181.8
[M]+ 402.94772 185.6
[M]- 402.94882 185.6
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.