CID 135470391

Chembl85699

Structural Information

Molecular Formula
C15H16Cl2N2OS
SMILES
CC(C)SC1=NC(=CC(=O)N1)C(C)C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C15H16Cl2N2OS/c1-8(2)21-15-18-12(7-13(20)19-15)9(3)14-10(16)5-4-6-11(14)17/h4-9H,1-3H3,(H,18,19,20)
InChIKey
QNZWBGGSTUHVAM-UHFFFAOYSA-N
Compound name
4-[1-(2,6-dichlorophenyl)ethyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.03604 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.04332 168.9
[M+Na]+ 365.02526 178.9
[M-H]- 341.02876 171.8
[M+NH4]+ 360.06986 181.6
[M+K]+ 380.99920 171.2
[M+H-H2O]+ 325.03330 162.6
[M+HCOO]- 387.03424 172.6
[M+CH3COO]- 401.04989 207.0
[M+Na-2H]- 363.01071 167.4
[M]+ 342.03549 173.9
[M]- 342.03659 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

literature stripe

Patent stripe

No patent data available for this compound.