CID 77839

1,3,2-dioxathiane 2-oxide

Structural Information

Molecular Formula
C3H6O3S
SMILES
C1COS(=O)OC1
InChI
InChI=1S/C3H6O3S/c4-7-5-2-1-3-6-7/h1-3H2
InChIKey
LOURZMYQPMDBSR-UHFFFAOYSA-N
Compound name
1,3,2-dioxathiane 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

704
Patents

122.00377 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.011046 117.2
[M+Na]+ 144.992988 124.6
[M-H]- 120.996494 122.3
[M+NH4]+ 140.037593 137.3
[M+K]+ 160.966928 126.8
[M+H-H2O]+ 105.001030 112.5
[M+HCOO]- 167.001971 133.5
[M+CH3COO]- 181.017621 163.6
[M+Na-2H]- 142.978436 124.3
[M]+ 122.00322142 117.6
[M]- 122.00431858 117.6
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