CID 516608

121845-59-8

Structural Information

Molecular Formula
C13H7F3N4
SMILES
C1=CC(=CC=C1C2=NC3=C(C=CN=C3)N=N2)C(F)(F)F
InChI
InChI=1S/C13H7F3N4/c14-13(15,16)9-3-1-8(2-4-9)12-18-11-7-17-6-5-10(11)19-20-12/h1-7H
InChIKey
KXYKQBMMHPXHPU-UHFFFAOYSA-N
Compound name
3-[4-(trifluoromethyl)phenyl]pyrido[3,4-e][1,2,4]triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.0623 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06958 161.6
[M+Na]+ 299.05152 172.7
[M-H]- 275.05502 160.2
[M+NH4]+ 294.09612 172.9
[M+K]+ 315.02546 165.7
[M+H-H2O]+ 259.05956 148.5
[M+HCOO]- 321.06050 175.5
[M+CH3COO]- 335.07615 171.6
[M+Na-2H]- 297.03697 170.5
[M]+ 276.06175 157.9
[M]- 276.06285 157.9
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.