CID 706420

487024-26-0

Structural Information

Molecular Formula
C16H16N4O3
SMILES
CCN1C2=C(C=C(C1=N)C(=O)OCC)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C16H16N4O3/c1-3-19-13(17)10(16(22)23-4-2)9-11-14(19)18-12-7-5-6-8-20(12)15(11)21/h5-9,17H,3-4H2,1-2H3
InChIKey
BXMYZMWRMRIDID-UHFFFAOYSA-N
Compound name
ethyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.12225 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12953 170.9
[M+Na]+ 335.11147 186.5
[M+NH4]+ 330.15607 176.8
[M+K]+ 351.08541 179.6
[M-H]- 311.11497 172.2
[M+Na-2H]- 333.09692 176.6
[M]+ 312.12170 173.4
[M]- 312.12280 173.4
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.