CID 27890

1,3-dithiane-1-oxide

Structural Information

Molecular Formula
C4H8OS2
SMILES
C1CSCS(=O)C1
InChI
InChI=1S/C4H8OS2/c5-7-3-1-2-6-4-7/h1-4H2
InChIKey
ONTCBWKSXDATLL-UHFFFAOYSA-N
Compound name
1,3-dithiane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

136.00166 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.00894 122.0
[M+Na]+ 158.99088 128.8
[M-H]- 134.99438 125.1
[M+NH4]+ 154.03548 144.1
[M+K]+ 174.96482 126.5
[M+H-H2O]+ 118.99892 117.1
[M+HCOO]- 180.99986 133.1
[M+CH3COO]- 195.01551 167.7
[M+Na-2H]- 156.97633 123.9
[M]+ 136.00111 119.6
[M]- 136.00221 119.6
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