CID 206850

5-(chloromethyl)-1,3-oxathiolane-2-thione

Structural Information

Molecular Formula
C4H5ClOS2
SMILES
C1C(OC(=S)S1)CCl
InChI
InChI=1S/C4H5ClOS2/c5-1-3-2-8-4(7)6-3/h3H,1-2H2
InChIKey
CIGBJQMSZPQOCY-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1,3-oxathiolane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

167.94704 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.95432 129.3
[M+Na]+ 190.93626 139.0
[M-H]- 166.93976 134.1
[M+NH4]+ 185.98086 152.0
[M+K]+ 206.91020 136.2
[M+H-H2O]+ 150.94430 126.3
[M+HCOO]- 212.94524 137.4
[M+CH3COO]- 226.96089 172.2
[M+Na-2H]- 188.92171 129.5
[M]+ 167.94649 131.5
[M]- 167.94759 131.5
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

patents stripe