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]+ 296.114206 168.9
[M+Na]+ 318.096148 182.2
[M-H]- 294.099654 169.3
[M+NH4]+ 313.140753 180.4
[M+K]+ 334.070088 174.7
[M+H-H2O]+ 278.104190 152.7
[M+HCOO]- 340.105131 185.7
[M+CH3COO]- 354.120781 178.4
[M+Na-2H]- 316.081596 176.3
[M]+ 295.10638142 167.4
[M]- 295.10747858 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.