CID 135465417

Chembl197881

Structural Information

Molecular Formula
C19H15Cl2FN2OS
SMILES
CC1=C(N=C(NC1=O)SCC2=CC(=CC=C2)F)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H15Cl2FN2OS/c1-11-17(9-14-15(20)6-3-7-16(14)21)23-19(24-18(11)25)26-10-12-4-2-5-13(22)8-12/h2-8H,9-10H2,1H3,(H,23,24,25)
InChIKey
IKJMBDSYERPTKL-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

408.0266 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.03388 186.5
[M+Na]+ 431.01582 198.5
[M-H]- 407.01932 191.1
[M+NH4]+ 426.06042 196.5
[M+K]+ 446.98976 188.2
[M+H-H2O]+ 391.02386 177.3
[M+HCOO]- 453.02480 191.0
[M+CH3COO]- 467.04045 195.9
[M+Na-2H]- 429.00127 185.3
[M]+ 408.02605 191.4
[M]- 408.02715 191.4
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.