CID 79807

1,3,2-dioxathiepane 2-oxide

Structural Information

Molecular Formula
C4H8O3S
SMILES
C1CCOS(=O)OC1
InChI
InChI=1S/C4H8O3S/c5-8-6-3-1-2-4-7-8/h1-4H2
InChIKey
XJYDIOOQMIRSSY-UHFFFAOYSA-N
Compound name
1,3,2-dioxathiepane 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1208
Patents

136.01941 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.026686 118.7
[M+Na]+ 159.008628 122.7
[M-H]- 135.012134 124.2
[M+NH4]+ 154.053233 136.4
[M+K]+ 174.982568 128.9
[M+H-H2O]+ 119.016670 114.1
[M+HCOO]- 181.017611 133.7
[M+CH3COO]- 195.033261 169.3
[M+Na-2H]- 156.994076 124.4
[M]+ 136.01886142 115.7
[M]- 136.01995858 115.7
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