CID 516604

121845-55-4

Structural Information

Molecular Formula
C12H7FN4
SMILES
C1=CC(=CC=C1C2=NC3=C(C=CN=C3)N=N2)F
InChI
InChI=1S/C12H7FN4/c13-9-3-1-8(2-4-9)12-15-11-7-14-6-5-10(11)16-17-12/h1-7H
InChIKey
MTOKXMIUBZRWQT-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)pyrido[3,4-e][1,2,4]triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

226.06548 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07276 149.0
[M+Na]+ 249.05470 160.0
[M-H]- 225.05820 150.2
[M+NH4]+ 244.09930 162.4
[M+K]+ 265.02864 153.9
[M+H-H2O]+ 209.06274 137.5
[M+HCOO]- 271.06368 167.1
[M+CH3COO]- 285.07933 160.6
[M+Na-2H]- 247.04015 159.3
[M]+ 226.06493 147.7
[M]- 226.06603 147.7
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

patents stripe