CID 211668

23515-21-1

Structural Information

Molecular Formula
C13H17ClN2S2
SMILES
CCCCN1CN(C(=S)SC1)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C13H17ClN2S2/c1-2-3-7-15-9-16(13(17)18-10-15)12-6-4-5-11(14)8-12/h4-6,8H,2-3,7,9-10H2,1H3
InChIKey
BSRGEYDKLNSDCR-UHFFFAOYSA-N
Compound name
5-butyl-3-(3-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 161.5
[M+Na]+ 323.04137 169.5
[M-H]- 299.04487 164.8
[M+NH4]+ 318.08597 176.0
[M+K]+ 339.01531 162.1
[M+H-H2O]+ 283.04941 154.7
[M+HCOO]- 345.05035 164.5
[M+CH3COO]- 359.06600 171.4
[M+Na-2H]- 321.02682 159.6
[M]+ 300.05160 162.3
[M]- 300.05270 162.3
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.