CID 12487714

2,4,6-triethyl-1,3,5-trithiane

Structural Information

Molecular Formula
C9H18S3
SMILES
CCC1SC(SC(S1)CC)CC
InChI
InChI=1S/C9H18S3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3
InChIKey
PHQSYHLEPPMJSU-UHFFFAOYSA-N
Compound name
2,4,6-triethyl-1,3,5-trithiane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9
Patents

222.05707 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06435 142.7
[M+Na]+ 245.04629 148.6
[M-H]- 221.04979 144.6
[M+NH4]+ 240.09089 161.5
[M+K]+ 261.02023 143.1
[M+H-H2O]+ 205.05433 137.2
[M+HCOO]- 267.05527 145.7
[M+CH3COO]- 281.07092 189.2
[M+Na-2H]- 243.03174 140.0
[M]+ 222.05652 141.5
[M]- 222.05762 141.5
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.