CID 511611

5-benzyl-3-cyclohexyl-1,3,5-thiadiazinane-2-thione

Structural Information

Molecular Formula
C16H22N2S2
SMILES
C1CCC(CC1)N2CN(CSC2=S)CC3=CC=CC=C3
InChI
InChI=1S/C16H22N2S2/c19-16-18(15-9-5-2-6-10-15)12-17(13-20-16)11-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2
InChIKey
DAOYTQBLVDGYEE-UHFFFAOYSA-N
Compound name
5-benzyl-3-cyclohexyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.12244 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.12972 167.2
[M+Na]+ 329.11166 171.4
[M-H]- 305.11516 171.9
[M+NH4]+ 324.15626 179.7
[M+K]+ 345.08560 164.7
[M+H-H2O]+ 289.11970 158.5
[M+HCOO]- 351.12064 171.5
[M+CH3COO]- 365.13629 175.3
[M+Na-2H]- 327.09711 165.0
[M]+ 306.12189 160.5
[M]- 306.12299 160.5
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

No patent data available for this compound.