CID 22212051

3-methyl-5-pentyl-1,2,4-trithiolane

Structural Information

Molecular Formula
C8H16S3
SMILES
CCCCCC1SC(SS1)C
InChI
InChI=1S/C8H16S3/c1-3-4-5-6-8-9-7(2)10-11-8/h7-8H,3-6H2,1-2H3
InChIKey
MLOZURMZWJZSCN-UHFFFAOYSA-N
Compound name
3-methyl-5-pentyl-1,2,4-trithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

208.04141 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.04869 142.4
[M+Na]+ 231.03063 149.8
[M-H]- 207.03413 144.9
[M+NH4]+ 226.07523 163.7
[M+K]+ 247.00457 145.0
[M+H-H2O]+ 191.03867 137.5
[M+HCOO]- 253.03961 148.0
[M+CH3COO]- 267.05526 185.2
[M+Na-2H]- 229.01608 139.0
[M]+ 208.04086 143.0
[M]- 208.04196 143.0
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