CID 453308

133626-96-7

Structural Information

Molecular Formula
C13H12N4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=CC=C3
InChI
InChI=1S/C13H12N4O/c1-2-17-11-9(5-3-7-14-11)13(18)16-10-6-4-8-15-12(10)17/h3-8H,2H2,1H3,(H,16,18)
InChIKey
XWNWRXNJXBUCDH-UHFFFAOYSA-N
Compound name
2-ethyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

240.1011 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10838 154.4
[M+Na]+ 263.09032 164.0
[M-H]- 239.09382 155.0
[M+NH4]+ 258.13492 167.5
[M+K]+ 279.06426 162.1
[M+H-H2O]+ 223.09836 144.8
[M+HCOO]- 285.09930 169.2
[M+CH3COO]- 299.11495 164.8
[M+Na-2H]- 261.07577 162.6
[M]+ 240.10055 151.1
[M]- 240.10165 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.