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

10
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

literature stripe

Patent stripe

patents stripe