CID 10452

1,4-dithiane

Structural Information

Molecular Formula
C4H8S2
SMILES
C1CSCCS1
InChI
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
InChIKey
LOZWAPSEEHRYPG-UHFFFAOYSA-N
Compound name
1,4-dithiane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

103
References

45535
Patents

120.006744 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.014020 118.8
[M+Na]+ 142.995962 124.7
[M-H]- 118.999468 121.7
[M+NH4]+ 138.040567 141.4
[M+K]+ 158.969902 122.7
[M+H-H2O]+ 103.004004 113.9
[M+HCOO]- 165.004945 129.6
[M+CH3COO]- 179.020595 165.7
[M+Na-2H]- 140.981410 121.3
[M]+ 120.00619542 115.4
[M]- 120.00729258 115.4
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