CID 210696

21494-87-1

Structural Information

Molecular Formula
C14H19BrN2S2
SMILES
CCCCN1CN(C(=S)SC1)C2=CC(=C(C=C2)Br)C
InChI
InChI=1S/C14H19BrN2S2/c1-3-4-7-16-9-17(14(18)19-10-16)12-5-6-13(15)11(2)8-12/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKey
GOKLDNHNDUIFQF-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-methylphenyl)-5-butyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.0173 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.02458 153.5
[M+Na]+ 381.00652 165.3
[M-H]- 357.01002 159.8
[M+NH4]+ 376.05112 169.5
[M+K]+ 396.98046 150.5
[M+H-H2O]+ 341.01456 153.2
[M+HCOO]- 403.01550 159.8
[M+CH3COO]- 417.03115 208.8
[M+Na-2H]- 378.99197 154.3
[M]+ 358.01675 172.2
[M]- 358.01785 172.2
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.