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 148.2
[M+Na]+ 271.96742 156.7
[M-H]- 247.97092 151.6
[M+NH4]+ 267.01202 167.2
[M+K]+ 287.94136 150.9
[M+H-H2O]+ 231.97546 144.2
[M+HCOO]- 293.97640 158.2
[M+CH3COO]- 307.99205 190.1
[M+Na-2H]- 269.95287 150.5
[M]+ 248.97765 152.6
[M]- 248.97875 152.6
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.