CID 33590

2,2-diethyl-1,3-dithiolane

Structural Information

Molecular Formula
C7H14S2
SMILES
CCC1(SCCS1)CC
InChI
InChI=1S/C7H14S2/c1-3-7(4-2)8-5-6-9-7/h3-6H2,1-2H3
InChIKey
FMCABCBXHDYTHA-UHFFFAOYSA-N
Compound name
2,2-diethyl-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

162.0537 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.06098 132.1
[M+Na]+ 185.04292 139.7
[M-H]- 161.04642 135.4
[M+NH4]+ 180.08752 157.3
[M+K]+ 201.01686 137.4
[M+H-H2O]+ 145.05096 128.2
[M+HCOO]- 207.05190 144.1
[M+CH3COO]- 221.06755 175.0
[M+Na-2H]- 183.02837 132.7
[M]+ 162.05315 132.9
[M]- 162.05425 132.9
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