CID 2898069

Ethyl 2,2,2-trichloro-1-{[(2,5-dichloroanilino)carbothioyl]amino}ethylcarbamate

Structural Information

Molecular Formula
C12H12Cl5N3O2S
SMILES
CCOC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=C(C=CC(=C1)Cl)Cl
InChI
InChI=1S/C12H12Cl5N3O2S/c1-2-22-11(21)20-9(12(15,16)17)19-10(23)18-8-5-6(13)3-4-7(8)14/h3-5,9H,2H2,1H3,(H,20,21)(H2,18,19,23)
InChIKey
QLFCRWVPGQAZJV-UHFFFAOYSA-N
Compound name
ethyl N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.90927 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.91655 189.0
[M+Na]+ 459.89849 193.5
[M-H]- 435.90199 188.4
[M+NH4]+ 454.94309 199.2
[M+K]+ 475.87243 188.4
[M+H-H2O]+ 419.90653 187.2
[M+HCOO]- 481.90747 181.6
[M+CH3COO]- 495.92312 225.4
[M+Na-2H]- 457.88394 185.7
[M]+ 436.90872 190.0
[M]- 436.90982 190.0
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.