CID 4460387

1,3-dithiane, 1,3-dioxide

Structural Information

Molecular Formula
C4H8O2S2
SMILES
C1CS(=O)CS(=O)C1
InChI
InChI=1S/C4H8O2S2/c5-7-2-1-3-8(6)4-7/h1-4H2
InChIKey
GAGUHQWNDGBDCG-UHFFFAOYSA-N
Compound name
1,3-dithiane 1,3-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
Patents

151.99657 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.00385 124.8
[M+Na]+ 174.98579 132.5
[M-H]- 150.98929 128.2
[M+NH4]+ 170.03039 146.4
[M+K]+ 190.95973 129.8
[M+H-H2O]+ 134.99383 120.0
[M+HCOO]- 196.99477 136.3
[M+CH3COO]- 211.01042 169.9
[M+Na-2H]- 172.97124 126.2
[M]+ 151.99602 123.5
[M]- 151.99712 123.5
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