CID 135465420

Chembl200626

Structural Information

Molecular Formula
C21H20Cl2N2O3S
SMILES
CC1=C(N=C(NC1=O)SCC2=C(C=C(C=C2)OC)OC)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C21H20Cl2N2O3S/c1-12-18(10-15-16(22)5-4-6-17(15)23)24-21(25-20(12)26)29-11-13-7-8-14(27-2)9-19(13)28-3/h4-9H,10-11H2,1-3H3,(H,24,25,26)
InChIKey
KAXGKZPOWSRQIN-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

450.05716 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.06444 199.0
[M+Na]+ 473.04638 210.2
[M-H]- 449.04988 205.1
[M+NH4]+ 468.09098 207.4
[M+K]+ 489.02032 201.6
[M+H-H2O]+ 433.05442 190.3
[M+HCOO]- 495.05536 204.2
[M+CH3COO]- 509.07101 226.3
[M+Na-2H]- 471.03183 197.0
[M]+ 450.05661 208.6
[M]- 450.05771 208.6
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.