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 171.8
[M+Na]+ 335.11147 183.8
[M-H]- 311.11497 174.4
[M+NH4]+ 330.15607 184.7
[M+K]+ 351.08541 178.3
[M+H-H2O]+ 295.11951 162.2
[M+HCOO]- 357.12045 191.8
[M+CH3COO]- 371.13610 210.8
[M+Na-2H]- 333.09692 179.3
[M]+ 312.12170 177.2
[M]- 312.12280 177.2
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.