CID 135465422

Chembl382737

Structural Information

Molecular Formula
C22H22Cl2N2O2S
SMILES
CC1=C(N=C(NC1=O)SCCCC2=CC=C(C=C2)OC)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C22H22Cl2N2O2S/c1-14-20(13-17-18(23)6-3-7-19(17)24)25-22(26-21(14)27)29-12-4-5-15-8-10-16(28-2)11-9-15/h3,6-11H,4-5,12-13H2,1-2H3,(H,25,26,27)
InChIKey
QBEYKJNAHQXCHY-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

448.0779 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08518 200.2
[M+Na]+ 471.06712 210.5
[M-H]- 447.07062 205.8
[M+NH4]+ 466.11172 208.5
[M+K]+ 487.04106 200.9
[M+H-H2O]+ 431.07516 191.2
[M+HCOO]- 493.07610 205.0
[M+CH3COO]- 507.09175 208.7
[M+Na-2H]- 469.05257 198.3
[M]+ 448.07735 208.3
[M]- 448.07845 208.3
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.