CID 295583

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

Structural Information

Molecular Formula
C13H18N2S2
SMILES
CC(C)N1CN(C(=S)SC1)CC2=CC=CC=C2
InChI
InChI=1S/C13H18N2S2/c1-11(2)15-9-14(13(16)17-10-15)8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKey
UNAZWQQECWZDDN-UHFFFAOYSA-N
Compound name
3-benzyl-5-propan-2-yl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

266.09116 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09844 156.1
[M+Na]+ 289.08038 162.7
[M-H]- 265.08388 159.2
[M+NH4]+ 284.12498 170.8
[M+K]+ 305.05432 157.0
[M+H-H2O]+ 249.08842 148.6
[M+HCOO]- 311.08936 162.7
[M+CH3COO]- 325.10501 166.1
[M+Na-2H]- 287.06583 154.4
[M]+ 266.09061 154.3
[M]- 266.09171 154.3
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.