CID 265636

3-chloro-1lambda6-thietane-1,1-dione

Structural Information

Molecular Formula
C3H5ClO2S
SMILES
C1C(CS1(=O)=O)Cl
InChI
InChI=1S/C3H5ClO2S/c4-3-1-7(5,6)2-3/h3H,1-2H2
InChIKey
MHGRPTSHTMXAKQ-UHFFFAOYSA-N
Compound name
3-chlorothietane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

139.96988 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.97716 111.0
[M+Na]+ 162.95910 120.0
[M-H]- 138.96260 115.5
[M+NH4]+ 158.00370 129.5
[M+K]+ 178.93304 120.4
[M+H-H2O]+ 122.96714 103.8
[M+HCOO]- 184.96808 125.2
[M+CH3COO]- 198.98373 170.7
[M+Na-2H]- 160.94455 116.7
[M]+ 139.96933 122.7
[M]- 139.97043 122.7
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