CID 99602

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

Structural Information

Molecular Formula
C12H16N2S2
SMILES
CCN1CN(C(=S)SC1)CC2=CC=CC=C2
InChI
InChI=1S/C12H16N2S2/c1-2-13-9-14(12(15)16-10-13)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKey
DJCAGMWMFPMXHO-UHFFFAOYSA-N
Compound name
3-benzyl-5-ethyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

252.07549 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08277 153.1
[M+Na]+ 275.06471 165.8
[M+NH4]+ 270.10931 162.5
[M+K]+ 291.03865 154.2
[M-H]- 251.06821 157.3
[M+Na-2H]- 273.05016 159.5
[M]+ 252.07494 157.1
[M]- 252.07604 157.1
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