CID 135465412

Chembl196811

Structural Information

Molecular Formula
C19H16Cl2N2OS
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=CC=C2)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H16Cl2N2OS/c1-12-17(10-14-15(20)8-5-9-16(14)21)22-19(23-18(12)24)25-11-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,22,23,24)
InChIKey
PFPNUVOHVYKDMJ-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-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

390.03604 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.04332 184.5
[M+Na]+ 413.02526 195.7
[M-H]- 389.02876 190.2
[M+NH4]+ 408.06986 195.0
[M+K]+ 428.99920 185.8
[M+H-H2O]+ 373.03330 176.1
[M+HCOO]- 435.03424 190.0
[M+CH3COO]- 449.04989 194.2
[M+Na-2H]- 411.01071 184.5
[M]+ 390.03549 189.9
[M]- 390.03659 189.9
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.