CID 20596732

Dtxsid901381426

Structural Information

Molecular Formula
C18H31S2
SMILES
CCC1CCC(CC1)C2CCC(CC2)C3=[S+]CCCS3
InChI
InChI=1S/C18H31S2/c1-2-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-19-12-3-13-20-18/h14-17H,2-13H2,1H3/q+1
InChIKey
GGAVDBQGPJBCQI-UHFFFAOYSA-N
Compound name
2-[4-(4-ethylcyclohexyl)cyclohexyl]-5,6-dihydro-4H-1,3-dithiin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

311.1867 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19398 170.9
[M+Na]+ 334.17592 171.0
[M-H]- 310.17942 177.4
[M+NH4]+ 329.22052 185.2
[M+K]+ 350.14986 160.4
[M+H-H2O]+ 294.18396 165.8
[M+HCOO]- 356.18490 173.6
[M+CH3COO]- 370.20055 197.0
[M+Na-2H]- 332.16137 168.2
[M]+ 311.18615 160.3
[M]- 311.18725 160.3
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.