CID 135465425

Chembl197874

Structural Information

Molecular Formula
C21H20F2N2O3S
SMILES
CC1=C(N=C(NC1=O)SCC2=CC(=CC(=C2)OC)OC)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C21H20F2N2O3S/c1-12-19(10-16-17(22)5-4-6-18(16)23)24-21(25-20(12)26)29-11-13-7-14(27-2)9-15(8-13)28-3/h4-9H,10-11H2,1-3H3,(H,24,25,26)
InChIKey
BNWBPPFHXDBRPZ-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.11627 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12355 196.8
[M+Na]+ 441.10549 207.5
[M-H]- 417.10899 200.9
[M+NH4]+ 436.15009 204.8
[M+K]+ 457.07943 199.4
[M+H-H2O]+ 401.11353 184.7
[M+HCOO]- 463.11447 209.4
[M+CH3COO]- 477.13012 224.3
[M+Na-2H]- 439.09094 194.4
[M]+ 418.11572 201.1
[M]- 418.11682 201.1
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.