CID 135465423

Chembl198702

Structural Information

Molecular Formula
C20H18F2N2O2S
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)OC)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C20H18F2N2O2S/c1-12-18(10-15-16(21)4-3-5-17(15)22)23-20(24-19(12)25)27-11-13-6-8-14(26-2)9-7-13/h3-9H,10-11H2,1-2H3,(H,23,24,25)
InChIKey
AKENGZWYVAYTFM-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)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

388.1057 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11298 188.9
[M+Na]+ 411.09492 199.5
[M-H]- 387.09842 192.8
[M+NH4]+ 406.13952 198.0
[M+K]+ 427.06886 190.9
[M+H-H2O]+ 371.10296 177.1
[M+HCOO]- 433.10390 201.7
[M+CH3COO]- 447.11955 218.0
[M+Na-2H]- 409.08037 187.5
[M]+ 388.10515 191.1
[M]- 388.10625 191.1
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.