CID 3151390

489462-77-3

Structural Information

Molecular Formula
C15H13N5O2
SMILES
COCCN1C2=C(C=C(C1=N)C#N)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C15H13N5O2/c1-22-7-6-20-13(17)10(9-16)8-11-14(20)18-12-4-2-3-5-19(12)15(11)21/h2-5,8,17H,6-7H2,1H3
InChIKey
GHPKJCAYUWNXDF-UHFFFAOYSA-N
Compound name
6-imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

295.10693 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11421 168.9
[M+Na]+ 318.09615 182.2
[M-H]- 294.09965 169.3
[M+NH4]+ 313.14075 180.4
[M+K]+ 334.07009 174.7
[M+H-H2O]+ 278.10419 152.7
[M+HCOO]- 340.10513 185.7
[M+CH3COO]- 354.12078 178.4
[M+Na-2H]- 316.08160 176.3
[M]+ 295.10638 167.4
[M]- 295.10748 167.4
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.