CID 75039

2125-34-0

Structural Information

Molecular Formula
C3H6O6S3
SMILES
C1S(=O)(=O)CS(=O)(=O)CS1(=O)=O
InChI
InChI=1S/C3H6O6S3/c4-10(5)1-11(6,7)3-12(8,9)2-10/h1-3H2
InChIKey
DNVUITIVPMGLBU-UHFFFAOYSA-N
Compound name
1,3,5-trithiane 1,1,3,3,5,5-hexaoxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

223
Patents

233.93265 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.93993 136.0
[M+Na]+ 256.92187 145.3
[M-H]- 232.92537 137.9
[M+NH4]+ 251.96647 158.2
[M+K]+ 272.89581 141.3
[M+H-H2O]+ 216.92991 134.1
[M+HCOO]- 278.93085 142.4
[M+CH3COO]- 292.94650 179.0
[M+Na-2H]- 254.90732 143.5
[M]+ 233.93210 138.5
[M]- 233.93320 138.5
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