CID 135446020

Chembl198805

Structural Information

Molecular Formula
C22H22F2N2OS
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)C(C)C)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C22H22F2N2OS/c1-13(2)16-9-7-15(8-10-16)12-28-22-25-20(14(3)21(27)26-22)11-17-18(23)5-4-6-19(17)24/h4-10,13H,11-12H2,1-3H3,(H,25,26,27)
InChIKey
AMLDRAQOQUNEOJ-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.1421 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14938 193.4
[M+Na]+ 423.13132 203.0
[M-H]- 399.13482 197.0
[M+NH4]+ 418.17592 202.0
[M+K]+ 439.10526 193.8
[M+H-H2O]+ 383.13936 181.6
[M+HCOO]- 445.14030 204.3
[M+CH3COO]- 459.15595 222.6
[M+Na-2H]- 421.11677 190.0
[M]+ 400.14155 194.3
[M]- 400.14265 194.3
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.