CID 3021385

Brn 4512548

Structural Information

Molecular Formula
C17H13FN2OS
SMILES
CSC1=NC(=CC(=O)N1C2=CC(=CC=C2)F)C3=CC=CC=C3
InChI
InChI=1S/C17H13FN2OS/c1-22-17-19-15(12-6-3-2-4-7-12)11-16(21)20(17)14-9-5-8-13(18)10-14/h2-11H,1H3
InChIKey
VRJUMLNSCOYLKJ-UHFFFAOYSA-N
Compound name
3-(3-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.07327 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08055 169.2
[M+Na]+ 335.06249 180.3
[M-H]- 311.06599 175.8
[M+NH4]+ 330.10709 181.8
[M+K]+ 351.03643 172.9
[M+H-H2O]+ 295.07053 158.6
[M+HCOO]- 357.07147 185.5
[M+CH3COO]- 371.08712 180.6
[M+Na-2H]- 333.04794 171.6
[M]+ 312.07272 171.0
[M]- 312.07382 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.