CID 706429

324545-39-3

Structural Information

Molecular Formula
C14H13N5O2
SMILES
CCN1C2=C(C=C(C1=N)C(=O)N)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C14H13N5O2/c1-2-18-11(15)8(12(16)20)7-9-13(18)17-10-5-3-4-6-19(10)14(9)21/h3-7,15H,2H2,1H3,(H2,16,20)
InChIKey
KLSGSSQFMAOPDA-UHFFFAOYSA-N
Compound name
7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

283.10693 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11421 163.9
[M+Na]+ 306.09615 176.2
[M-H]- 282.09965 166.5
[M+NH4]+ 301.14075 177.6
[M+K]+ 322.07009 170.2
[M+H-H2O]+ 266.10419 154.9
[M+HCOO]- 328.10513 185.0
[M+CH3COO]- 342.12078 175.6
[M+Na-2H]- 304.08160 172.1
[M]+ 283.10638 165.9
[M]- 283.10748 165.9
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

patents stripe