CID 135438345

Chembl370996

Structural Information

Molecular Formula
C21H20Cl2N2O2S
SMILES
CCOC1=CC=C(C=C1)CSC2=NC(=C(C(=O)N2)C)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C21H20Cl2N2O2S/c1-3-27-15-9-7-14(8-10-15)12-28-21-24-19(13(2)20(26)25-21)11-16-17(22)5-4-6-18(16)23/h4-10H,3,11-12H2,1-2H3,(H,24,25,26)
InChIKey
OUHALYRPVGQDOR-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

434.06226 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.06954 196.1
[M+Na]+ 457.05148 206.8
[M-H]- 433.05498 201.8
[M+NH4]+ 452.09608 204.9
[M+K]+ 473.02542 197.4
[M+H-H2O]+ 417.05952 187.3
[M+HCOO]- 479.06046 201.1
[M+CH3COO]- 493.07611 205.0
[M+Na-2H]- 455.03693 194.6
[M]+ 434.06171 203.9
[M]- 434.06281 203.9
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.