CID 516609

121845-60-1

Structural Information

Molecular Formula
C13H7N5
SMILES
C1=CC(=CC=C1C#N)C2=NC3=C(C=CN=C3)N=N2
InChI
InChI=1S/C13H7N5/c14-7-9-1-3-10(4-2-9)13-16-12-8-15-6-5-11(12)17-18-13/h1-6,8H
InChIKey
KVYRBRIPUAHYGR-UHFFFAOYSA-N
Compound name
4-pyrido[3,4-e][1,2,4]triazin-3-ylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

233.07014 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07742 151.2
[M+Na]+ 256.05936 162.6
[M-H]- 232.06286 151.0
[M+NH4]+ 251.10396 162.0
[M+K]+ 272.03330 155.1
[M+H-H2O]+ 216.06740 133.6
[M+HCOO]- 278.06834 166.0
[M+CH3COO]- 292.08399 160.6
[M+Na-2H]- 254.04481 160.1
[M]+ 233.06959 145.3
[M]- 233.07069 145.3
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