CID 210695

21494-86-0

Structural Information

Molecular Formula
C11H12BrClN2OS2
SMILES
C1N(CSC(=S)N1C2=CC(=C(C=C2)Br)Cl)CCO
InChI
InChI=1S/C11H12BrClN2OS2/c12-9-2-1-8(5-10(9)13)15-6-14(3-4-16)7-18-11(15)17/h1-2,5,16H,3-4,6-7H2
InChIKey
AZQQYYNEHMCOEP-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-chlorophenyl)-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.9263 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.93358 148.8
[M+Na]+ 388.91552 161.6
[M-H]- 364.91902 154.3
[M+NH4]+ 383.96012 164.6
[M+K]+ 404.88946 145.9
[M+H-H2O]+ 348.92356 150.0
[M+HCOO]- 410.92450 150.5
[M+CH3COO]- 424.94015 161.5
[M+Na-2H]- 386.90097 150.7
[M]+ 365.92575 167.7
[M]- 365.92685 167.7
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.