CID 135465415

Chembl197343

Structural Information

Molecular Formula
C22H22Cl2N2OS
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)C(C)C)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C22H22Cl2N2OS/c1-13(2)16-9-7-15(8-10-16)12-28-22-25-20(14(3)21(27)26-22)11-17-18(23)5-4-6-19(17)24/h4-10,13H,11-12H2,1-3H3,(H,25,26,27)
InChIKey
WHEXFFVRGMVPLX-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.08298 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.09026 196.1
[M+Na]+ 455.07220 206.3
[M-H]- 431.07570 201.7
[M+NH4]+ 450.11680 205.0
[M+K]+ 471.04614 196.4
[M+H-H2O]+ 415.08024 187.5
[M+HCOO]- 477.08118 199.6
[M+CH3COO]- 491.09683 204.7
[M+Na-2H]- 453.05765 193.1
[M]+ 432.08243 202.4
[M]- 432.08353 202.4
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.