CID 453337

133627-23-3

Structural Information

Molecular Formula
C13H12N4O2
SMILES
CCN1C2=C(C(=O)C=CN2)NC(=O)C3=C1N=CC=C3
InChI
InChI=1S/C13H12N4O2/c1-2-17-11-8(4-3-6-14-11)13(19)16-10-9(18)5-7-15-12(10)17/h3-7H,2H2,1H3,(H,15,18)(H,16,19)
InChIKey
RXVDMYVTIXBBQR-UHFFFAOYSA-N
Compound name
2-ethyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),5,12,14-pentaene-7,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.09604 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10332 158.5
[M+Na]+ 279.08526 168.7
[M-H]- 255.08876 158.3
[M+NH4]+ 274.12986 170.6
[M+K]+ 295.05920 166.4
[M+H-H2O]+ 239.09330 149.4
[M+HCOO]- 301.09424 172.2
[M+CH3COO]- 315.10989 168.5
[M+Na-2H]- 277.07071 165.5
[M]+ 256.09549 154.7
[M]- 256.09659 154.7
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.