CID 520895

3,5-diethyl-1,2,4-trithiolane

Structural Information

Molecular Formula
C6H12S3
SMILES
CCC1SC(SS1)CC
InChI
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3
InChIKey
WQXXXHMEBYGSBG-UHFFFAOYSA-N
Compound name
3,5-diethyl-1,2,4-trithiolane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

109
Patents

180.01012 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.01740 134.5
[M+Na]+ 202.99934 142.7
[M-H]- 179.00284 137.4
[M+NH4]+ 198.04394 156.8
[M+K]+ 218.97328 138.4
[M+H-H2O]+ 163.00738 129.9
[M+HCOO]- 225.00832 140.7
[M+CH3COO]- 239.02397 179.6
[M+Na-2H]- 200.98479 131.9
[M]+ 180.00957 134.4
[M]- 180.01067 134.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.