CID 30900

22039-90-3

Structural Information

Molecular Formula
C9H9Cl2NOS
SMILES
C1=CC(=CC=C1SC(=O)NCCCl)Cl
InChI
InChI=1S/C9H9Cl2NOS/c10-5-6-12-9(13)14-8-3-1-7(11)2-4-8/h1-4H,5-6H2,(H,12,13)
InChIKey
KHKHBGRLFYDZKL-UHFFFAOYSA-N
Compound name
S-(4-chlorophenyl) N-(2-chloroethyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.9782 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.98548 151.2
[M+Na]+ 271.96742 164.1
[M+NH4]+ 267.01202 160.5
[M+K]+ 287.94136 154.3
[M-H]- 247.97092 153.9
[M+Na-2H]- 269.95287 157.5
[M]+ 248.97765 154.8
[M]- 248.97875 154.8
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.