CID 135434833

Chembl240770

Structural Information

Molecular Formula
C15H15F2N3OS
SMILES
C1CSCCN1C2=NC(=CC(=O)N2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C15H15F2N3OS/c16-12-2-1-3-13(17)11(12)8-10-9-14(21)19-15(18-10)20-4-6-22-7-5-20/h1-3,9H,4-8H2,(H,18,19,21)
InChIKey
FDKFHSDBIIBHOW-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-2-thiomorpholin-4-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.0904 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09768 170.9
[M+Na]+ 346.07962 179.4
[M-H]- 322.08312 172.5
[M+NH4]+ 341.12422 180.7
[M+K]+ 362.05356 171.5
[M+H-H2O]+ 306.08766 159.3
[M+HCOO]- 368.08860 179.8
[M+CH3COO]- 382.10425 179.6
[M+Na-2H]- 344.06507 170.5
[M]+ 323.08985 165.7
[M]- 323.09095 165.7
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.