CID 211679

23515-34-6

Structural Information

Molecular Formula
C11H12BrClN2S2
SMILES
CCN1CN(C(=S)SC1)C2=CC(=C(C=C2)Br)Cl
InChI
InChI=1S/C11H12BrClN2S2/c1-2-14-6-15(11(16)17-7-14)8-3-4-9(12)10(13)5-8/h3-5H,2,6-7H2,1H3
InChIKey
OALHFIXAHPNEBT-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-chlorophenyl)-5-ethyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.93137 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.93865 145.8
[M+Na]+ 372.92059 159.5
[M-H]- 348.92409 152.7
[M+NH4]+ 367.96519 163.0
[M+K]+ 388.89453 144.2
[M+H-H2O]+ 332.92863 146.9
[M+HCOO]- 394.92957 148.7
[M+CH3COO]- 408.94522 159.4
[M+Na-2H]- 370.90604 147.8
[M]+ 349.93082 165.2
[M]- 349.93192 165.2
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.