CID 211680

23515-35-7

Structural Information

Molecular Formula
C13H16BrClN2S2
SMILES
CCCCN1CN(C(=S)SC1)C2=CC(=C(C=C2)Br)Cl
InChI
InChI=1S/C13H16BrClN2S2/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
WLLBIFQKYXMWKW-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-chlorophenyl)-5-butyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.96268 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.96996 154.0
[M+Na]+ 400.95190 166.8
[M-H]- 376.95540 160.5
[M+NH4]+ 395.99650 170.1
[M+K]+ 416.92584 151.0
[M+H-H2O]+ 360.95994 154.6
[M+HCOO]- 422.96088 156.3
[M+CH3COO]- 436.97653 166.7
[M+Na-2H]- 398.93735 155.0
[M]+ 377.96213 173.9
[M]- 377.96323 173.9
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.