CID 468259

6-(4-pyridyl)-1h-benzo[f]imidazolo[2,1-c]1,2,4-triazolo[4,3-a]1,4-diazepine

Structural Information

Molecular Formula
C17H12N6
SMILES
C1C2=CC=CC=C2N3C(=NN=C3C4=NC=CN41)C5=CC=NC=C5
InChI
InChI=1S/C17H12N6/c1-2-4-14-13(3-1)11-22-10-9-19-16(22)17-21-20-15(23(14)17)12-5-7-18-8-6-12/h1-10H,11H2
InChIKey
QJAQPAMNBYDGHP-UHFFFAOYSA-N
Compound name
3-pyridin-4-yl-2,4,5,8,11-pentazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.11234 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11962 170.4
[M+Na]+ 323.10156 183.5
[M-H]- 299.10506 175.5
[M+NH4]+ 318.14616 183.4
[M+K]+ 339.07550 178.4
[M+H-H2O]+ 283.10960 158.2
[M+HCOO]- 345.11054 187.6
[M+CH3COO]- 359.12619 181.3
[M+Na-2H]- 321.08701 176.4
[M]+ 300.11179 171.2
[M]- 300.11289 171.2
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.