CID 135465413

4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C20H18Cl2N2O2S
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)OC)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C20H18Cl2N2O2S/c1-12-18(10-15-16(21)4-3-5-17(15)22)23-20(24-19(12)25)27-11-13-6-8-14(26-2)9-7-13/h3-9H,10-11H2,1-2H3,(H,23,24,25)
InChIKey
AWTKVLBTCWIYCU-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

420.0466 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.05388 191.9
[M+Na]+ 443.03582 203.1
[M-H]- 419.03932 197.8
[M+NH4]+ 438.08042 201.3
[M+K]+ 459.00976 193.8
[M+H-H2O]+ 403.04386 183.3
[M+HCOO]- 465.04480 197.3
[M+CH3COO]- 479.06045 201.2
[M+Na-2H]- 441.02127 190.9
[M]+ 420.04605 199.3
[M]- 420.04715 199.3
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.