CID 135465427

Chembl196756

Structural Information

Molecular Formula
C20H19FN2O2S
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)OC)CC3=CC=C(C=C3)F
InChI
InChI=1S/C20H19FN2O2S/c1-13-18(11-14-3-7-16(21)8-4-14)22-20(23-19(13)24)26-12-15-5-9-17(25-2)10-6-15/h3-10H,11-12H2,1-2H3,(H,22,23,24)
InChIKey
VFZRTVRRTHUDPL-UHFFFAOYSA-N
Compound name
4-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

370.1151 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12238 185.8
[M+Na]+ 393.10432 195.7
[M-H]- 369.10782 190.9
[M+NH4]+ 388.14892 195.5
[M+K]+ 409.07826 187.5
[M+H-H2O]+ 353.11236 174.9
[M+HCOO]- 415.11330 199.8
[M+CH3COO]- 429.12895 195.4
[M+Na-2H]- 391.08977 185.8
[M]+ 370.11455 188.6
[M]- 370.11565 188.6
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.