CID 135450989

Chembl313930

Structural Information

Molecular Formula
C16H18Cl2N2OS
SMILES
CCC(C1=CC(=O)NC(=N1)SC(C)C)C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C16H18Cl2N2OS/c1-4-10(15-11(17)6-5-7-12(15)18)13-8-14(21)20-16(19-13)22-9(2)3/h5-10H,4H2,1-3H3,(H,19,20,21)
InChIKey
GSMFVCCZBREOAI-UHFFFAOYSA-N
Compound name
4-[1-(2,6-dichlorophenyl)propyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.0517 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05898 173.3
[M+Na]+ 379.04092 182.8
[M-H]- 355.04442 176.0
[M+NH4]+ 374.08552 185.3
[M+K]+ 395.01486 174.9
[M+H-H2O]+ 339.04896 166.7
[M+HCOO]- 401.04990 176.6
[M+CH3COO]- 415.06555 209.9
[M+Na-2H]- 377.02637 171.3
[M]+ 356.05115 178.6
[M]- 356.05225 178.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.