CID 211672

Brn 1000483

Structural Information

Molecular Formula
C13H17ClN2S2
SMILES
CCCCN1CN(C(=S)SC1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H17ClN2S2/c1-2-3-8-15-9-16(13(17)18-10-15)12-6-4-11(14)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKey
BLJBPSAIWCSXAO-UHFFFAOYSA-N
Compound name
5-butyl-3-(4-chlorophenyl)-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.05215 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05943 164.8
[M+Na]+ 323.04137 178.3
[M+NH4]+ 318.08597 174.2
[M+K]+ 339.01531 165.8
[M-H]- 299.04487 168.9
[M+Na-2H]- 321.02682 170.6
[M]+ 300.05160 169.2
[M]- 300.05270 169.2
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.