CID 3021383

Brn 4533571

Structural Information

Molecular Formula
C12H8ClF3N2OS
SMILES
CSC1=NC=CC(=O)N1C2=C(C=CC(=C2)C(F)(F)F)Cl
InChI
InChI=1S/C12H8ClF3N2OS/c1-20-11-17-5-4-10(19)18(11)9-6-7(12(14,15)16)2-3-8(9)13/h2-6H,1H3
InChIKey
GVONIDBEXADDLX-UHFFFAOYSA-N
Compound name
3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.9998 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00708 161.7
[M+Na]+ 342.98902 174.5
[M-H]- 318.99252 163.0
[M+NH4]+ 338.03362 175.5
[M+K]+ 358.96296 167.2
[M+H-H2O]+ 302.99706 151.9
[M+HCOO]- 364.99800 170.0
[M+CH3COO]- 379.01365 202.5
[M+Na-2H]- 340.97447 163.5
[M]+ 319.99925 163.7
[M]- 320.00035 163.7
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.