CID 3091264

Smr000173874

Structural Information

Molecular Formula
C17H15Cl4N3O2S
SMILES
C1=CC=C(C=C1)COC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C17H15Cl4N3O2S/c18-12-7-4-8-13(9-12)22-15(27)23-14(17(19,20)21)24-16(25)26-10-11-5-2-1-3-6-11/h1-9,14H,10H2,(H,24,25)(H2,22,23,27)
InChIKey
UXMOYMUVFYRMJA-UHFFFAOYSA-N
Compound name
benzyl N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

464.9639 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.971176 196.4
[M+Na]+ 487.953118 200.7
[M-H]- 463.956624 199.8
[M+NH4]+ 482.997723 205.8
[M+K]+ 503.927058 194.3
[M+H-H2O]+ 447.961160 192.2
[M+HCOO]- 509.962101 194.3
[M+CH3COO]- 523.977751 229.0
[M+Na-2H]- 485.938566 196.0
[M]+ 464.96335142 199.5
[M]- 464.96444858 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.