CID 135424676

Chembl436507

Structural Information

Molecular Formula
C19H15Cl3N2OS
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)Cl)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H15Cl3N2OS/c1-11-17(9-14-15(21)3-2-4-16(14)22)23-19(24-18(11)25)26-10-12-5-7-13(20)8-6-12/h2-8H,9-10H2,1H3,(H,23,24,25)
InChIKey
VIUTZIPXDGWWIB-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

423.99707 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.00435 188.4
[M+Na]+ 446.98629 199.8
[M-H]- 422.98979 193.0
[M+NH4]+ 442.03089 197.9
[M+K]+ 462.96023 190.1
[M+H-H2O]+ 406.99433 180.6
[M+HCOO]- 468.99527 188.5
[M+CH3COO]- 483.01092 197.2
[M+Na-2H]- 444.97174 186.8
[M]+ 423.99652 194.2
[M]- 423.99762 194.2
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.