CID 135392650

3-ethynylthietane 1,1-dioxide

Structural Information

Molecular Formula
C5H6O2S
SMILES
C#CC1CS(=O)(=O)C1
InChI
InChI=1S/C5H6O2S/c1-2-5-3-8(6,7)4-5/h1,5H,3-4H2
InChIKey
WWWXHHGHDCIGEG-UHFFFAOYSA-N
Compound name
3-ethynylthietane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

130.00885 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.01613 117.7
[M+Na]+ 152.99807 127.7
[M-H]- 129.00157 121.7
[M+NH4]+ 148.04267 134.1
[M+K]+ 168.97201 129.4
[M+H-H2O]+ 113.00611 104.2
[M+HCOO]- 175.00705 130.7
[M+CH3COO]- 189.02270 180.3
[M+Na-2H]- 150.98352 122.1
[M]+ 130.00830 122.2
[M]- 130.00940 122.2
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.