CID 13280744

Brn 4507435

Structural Information

Molecular Formula
C12H9F3N2OS
SMILES
CSC1=NC=CC(=O)N1C2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C12H9F3N2OS/c1-19-11-16-7-6-10(18)17(11)9-5-3-2-4-8(9)12(13,14)15/h2-7H,1H3
InChIKey
VAOLJLPRXNBMDI-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.03876 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04604 163.1
[M+Na]+ 309.02798 174.6
[M+NH4]+ 304.07258 168.5
[M+K]+ 325.00192 166.7
[M-H]- 285.03148 161.6
[M+Na-2H]- 307.01343 168.9
[M]+ 286.03821 164.6
[M]- 286.03931 164.6
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.