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
4
Annotation Hits

2
References

117
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

literature stripe

Patent stripe

patents stripe