CID 210694

21494-85-9

Structural Information

Molecular Formula
C13H16Cl2N2S2
SMILES
CCCCN1CN(C(=S)SC1)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H16Cl2N2S2/c1-2-3-6-16-8-17(13(18)19-9-16)10-4-5-11(14)12(15)7-10/h4-5,7H,2-3,6,8-9H2,1H3
InChIKey
HJHPUHXSNRQSEV-UHFFFAOYSA-N
Compound name
5-butyl-3-(3,4-dichlorophenyl)-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.01318 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.02046 166.4
[M+Na]+ 357.00240 175.1
[M-H]- 333.00590 169.4
[M+NH4]+ 352.04700 180.2
[M+K]+ 372.97634 167.0
[M+H-H2O]+ 317.01044 160.5
[M+HCOO]- 379.01138 164.4
[M+CH3COO]- 393.02703 175.8
[M+Na-2H]- 354.98785 163.2
[M]+ 334.01263 168.2
[M]- 334.01373 168.2
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.