CID 465277

Chembl349912

Structural Information

Molecular Formula
C13H15N3O
SMILES
C1CC2CN3C4=C(CN2C1)C=CC=C4NC3=O
InChI
InChI=1S/C13H15N3O/c17-13-14-11-5-1-3-9-7-15-6-2-4-10(15)8-16(13)12(9)11/h1,3,5,10H,2,4,6-8H2,(H,14,17)
InChIKey
QBKTZUADCXHXNA-UHFFFAOYSA-N
Compound name
3,9,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),12,14-trien-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

229.1215 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.12878 151.0
[M+Na]+ 252.11072 160.6
[M-H]- 228.11422 153.9
[M+NH4]+ 247.15532 170.5
[M+K]+ 268.08466 157.4
[M+H-H2O]+ 212.11876 143.8
[M+HCOO]- 274.11970 167.3
[M+CH3COO]- 288.13535 162.6
[M+Na-2H]- 250.09617 155.2
[M]+ 229.12095 148.2
[M]- 229.12205 148.2
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.