CID 211665

23515-03-9

Structural Information

Molecular Formula
C16H22N2S2
SMILES
C1CCC(CC1)N2CN(C(=S)SC2)CC3=CC=CC=C3
InChI
InChI=1S/C16H22N2S2/c19-16-17(11-14-7-3-1-4-8-14)12-18(13-20-16)15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2
InChIKey
RLAGJAZCYNFGCN-UHFFFAOYSA-N
Compound name
3-benzyl-5-cyclohexyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1
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

patents stripe