CID 506183

Genz-5538

Structural Information

Molecular Formula
C14H8F3N5O2
SMILES
C1=CC=C(C(=C1)C2=CN(N=C2)C3=NC=CC(=N3)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C14H8F3N5O2/c15-14(16,17)12-5-6-18-13(20-12)21-8-9(7-19-21)10-3-1-2-4-11(10)22(23)24/h1-8H
InChIKey
BMYFGQUGTGWHMT-UHFFFAOYSA-N
Compound name
2-[4-(2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.06302 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07030 168.8
[M+Na]+ 358.05224 177.8
[M-H]- 334.05574 170.9
[M+NH4]+ 353.09684 177.5
[M+K]+ 374.02618 167.9
[M+H-H2O]+ 318.06028 160.0
[M+HCOO]- 380.06122 186.0
[M+CH3COO]- 394.07687 201.6
[M+Na-2H]- 356.03769 176.2
[M]+ 335.06247 163.9
[M]- 335.06357 163.9
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.