CID 211682

23515-38-0

Structural Information

Molecular Formula
C11H13BrN2S2
SMILES
CC1=C(C=CC(=C1)N2CN(CSC2=S)C)Br
InChI
InChI=1S/C11H13BrN2S2/c1-8-5-9(3-4-10(8)12)14-6-13(2)7-16-11(14)15/h3-5H,6-7H2,1-2H3
InChIKey
AEESBQFCABUVNH-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-methylphenyl)-5-methyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.97034 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.97762 141.3
[M+Na]+ 338.95956 154.4
[M-H]- 314.96306 148.2
[M+NH4]+ 334.00416 158.9
[M+K]+ 354.93350 140.3
[M+H-H2O]+ 298.96760 141.6
[M+HCOO]- 360.96854 148.5
[M+CH3COO]- 374.98419 155.2
[M+Na-2H]- 336.94501 143.5
[M]+ 315.96979 159.1
[M]- 315.97089 159.1
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.