CID 135438553

Chembl198193

Structural Information

Molecular Formula
C19H15BrCl2N2OS
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)Br)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H15BrCl2N2OS/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
CHYMDTRFUIOXHX-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)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

467.94656 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.95384 181.5
[M+Na]+ 490.93578 196.5
[M-H]- 466.93928 190.1
[M+NH4]+ 485.98038 193.7
[M+K]+ 506.90972 179.4
[M+H-H2O]+ 450.94382 180.7
[M+HCOO]- 512.94476 185.9
[M+CH3COO]- 526.96041 193.5
[M+Na-2H]- 488.92123 183.5
[M]+ 467.94601 205.5
[M]- 467.94711 205.5
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.