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]+ 465.97118 196.4
[M+Na]+ 487.95312 200.7
[M-H]- 463.95662 199.8
[M+NH4]+ 482.99772 205.8
[M+K]+ 503.92706 194.3
[M+H-H2O]+ 447.96116 192.2
[M+HCOO]- 509.96210 194.3
[M+CH3COO]- 523.97775 229.0
[M+Na-2H]- 485.93857 196.0
[M]+ 464.96335 199.5
[M]- 464.96445 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.