CID 211678

23515-33-5

Structural Information

Molecular Formula
C10H10BrClN2S2
SMILES
CN1CN(C(=S)SC1)C2=CC(=C(C=C2)Br)Cl
InChI
InChI=1S/C10H10BrClN2S2/c1-13-5-14(10(15)16-6-13)7-2-3-8(11)9(12)4-7/h2-4H,5-6H2,1H3
InChIKey
PGAXVYLXOUBGJB-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-chlorophenyl)-5-methyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.91574 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.92302 141.7
[M+Na]+ 358.90496 155.8
[M-H]- 334.90846 148.8
[M+NH4]+ 353.94956 159.5
[M+K]+ 374.87890 140.7
[M+H-H2O]+ 318.91300 143.0
[M+HCOO]- 380.91394 145.0
[M+CH3COO]- 394.92959 155.7
[M+Na-2H]- 356.89041 144.1
[M]+ 335.91519 160.8
[M]- 335.91629 160.8
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.