CID 135446044

Chembl371251

Structural Information

Molecular Formula
C20H18Cl2N2O4S
SMILES
CC1=C(N=C(NC1=O)S(=O)(=O)CC2=CC=C(C=C2)OC)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C20H18Cl2N2O4S/c1-12-18(10-15-16(21)4-3-5-17(15)22)23-20(24-19(12)25)29(26,27)11-13-6-8-14(28-2)9-7-13/h3-9H,10-11H2,1-2H3,(H,23,24,25)
InChIKey
OZQXOGKLEVHUAV-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.03644 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.04372 199.0
[M+Na]+ 475.02566 210.3
[M-H]- 451.02916 205.5
[M+NH4]+ 470.07026 206.9
[M+K]+ 490.99960 202.0
[M+H-H2O]+ 435.03370 190.6
[M+HCOO]- 497.03464 203.5
[M+CH3COO]- 511.05029 223.7
[M+Na-2H]- 473.01111 199.3
[M]+ 452.03589 207.3
[M]- 452.03699 207.3
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.