CID 297213

Nsc168030

Structural Information

Molecular Formula
C15H13N3O4
SMILES
COC(=O)C12CC(C=C1)N3N2C(=O)N(C3=O)C4=CC=CC=C4
InChI
InChI=1S/C15H13N3O4/c1-22-12(19)15-8-7-11(9-15)17-13(20)16(14(21)18(15)17)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3
InChIKey
RUNSTSIGRXNREW-UHFFFAOYSA-N
Compound name
methyl 3,5-dioxo-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.0906 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09788 164.7
[M+Na]+ 322.07982 176.8
[M-H]- 298.08332 170.3
[M+NH4]+ 317.12442 185.9
[M+K]+ 338.05376 173.5
[M+H-H2O]+ 282.08786 158.3
[M+HCOO]- 344.08880 185.4
[M+CH3COO]- 358.10445 177.8
[M+Na-2H]- 320.06527 166.7
[M]+ 299.09005 171.2
[M]- 299.09115 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.