CID 211683

23515-39-1

Structural Information

Molecular Formula
C12H15BrN2S2
SMILES
CCN1CN(C(=S)SC1)C2=CC(=C(C=C2)Br)C
InChI
InChI=1S/C12H15BrN2S2/c1-3-14-7-15(12(16)17-8-14)10-4-5-11(13)9(2)6-10/h4-6H,3,7-8H2,1-2H3
InChIKey
WDJQBKRNPYQTQA-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-methylphenyl)-5-ethyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.986 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.99328 145.4
[M+Na]+ 352.97522 158.0
[M-H]- 328.97872 152.1
[M+NH4]+ 348.01982 162.5
[M+K]+ 368.94916 143.7
[M+H-H2O]+ 312.98326 145.5
[M+HCOO]- 374.98420 152.3
[M+CH3COO]- 388.99985 158.9
[M+Na-2H]- 350.96067 147.1
[M]+ 329.98545 163.5
[M]- 329.98655 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.