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]+ 230.128776 151.0
[M+Na]+ 252.110718 160.6
[M-H]- 228.114224 153.9
[M+NH4]+ 247.155323 170.5
[M+K]+ 268.084658 157.4
[M+H-H2O]+ 212.118760 143.8
[M+HCOO]- 274.119701 167.3
[M+CH3COO]- 288.135351 162.6
[M+Na-2H]- 250.096166 155.2
[M]+ 229.12095142 148.2
[M]- 229.12204858 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.