CID 352493

1,3,2-dioxathiepane 2,2-dioxide

Structural Information

Molecular Formula
C4H8O4S
SMILES
C1CCOS(=O)(=O)OC1
InChI
InChI=1S/C4H8O4S/c5-9(6)7-3-1-2-4-8-9/h1-4H2
InChIKey
MGAFPXGQLWFEPK-UHFFFAOYSA-N
Compound name
1,3,2-dioxathiepane 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

334
Patents

152.01433 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02161 120.7
[M+Na]+ 175.00355 125.5
[M-H]- 151.00705 126.3
[M+NH4]+ 170.04815 139.4
[M+K]+ 190.97749 131.5
[M+H-H2O]+ 135.01159 116.5
[M+HCOO]- 197.01253 136.0
[M+CH3COO]- 211.02818 170.2
[M+Na-2H]- 172.98900 127.8
[M]+ 152.01378 118.7
[M]- 152.01488 118.7
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