CID 506184

Genz-5539

Structural Information

Molecular Formula
C14H8ClF3N4
SMILES
C1=CC(=CC=C1C2=CN(N=C2)C3=NC=CC(=N3)C(F)(F)F)Cl
InChI
InChI=1S/C14H8ClF3N4/c15-11-3-1-9(2-4-11)10-7-20-22(8-10)13-19-6-5-12(21-13)14(16,17)18/h1-8H
InChIKey
STDVKISKYQUDMT-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.03897 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.04625 168.3
[M+Na]+ 347.02819 180.1
[M-H]- 323.03169 169.5
[M+NH4]+ 342.07279 179.4
[M+K]+ 363.00213 172.2
[M+H-H2O]+ 307.03623 154.9
[M+HCOO]- 369.03717 179.5
[M+CH3COO]- 383.05282 178.5
[M+Na-2H]- 345.01364 171.9
[M]+ 324.03842 166.9
[M]- 324.03952 166.9
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.