CID 99601

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

Structural Information

Molecular Formula
C14H20N2S2
SMILES
CCCCN1CN(C(=S)SC1)CC2=CC=CC=C2
InChI
InChI=1S/C14H20N2S2/c1-2-3-9-15-11-16(14(17)18-12-15)10-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3
InChIKey
GKODUQFGYOBNMB-UHFFFAOYSA-N
Compound name
3-benzyl-5-butyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

280.10678 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11406 161.3
[M+Na]+ 303.09600 173.6
[M+NH4]+ 298.14060 170.4
[M+K]+ 319.06994 161.6
[M-H]- 279.09950 165.4
[M+Na-2H]- 301.08145 167.2
[M]+ 280.10623 165.2
[M]- 280.10733 165.2
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