CID 429417

81549-30-6

Structural Information

Molecular Formula
C16H13N3O3
SMILES
C1C2C3C=CC(C2C1=O)N4N3C(=O)N(C4=O)C5=CC=CC=C5
InChI
InChI=1S/C16H13N3O3/c20-13-8-10-11-6-7-12(14(10)13)19-16(22)17(15(21)18(11)19)9-4-2-1-3-5-9/h1-7,10-12,14H,8H2
InChIKey
SKOGYCZZFPFRIW-UHFFFAOYSA-N
Compound name
4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5,9-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.0957 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.10298 167.3
[M+Na]+ 318.08492 175.6
[M-H]- 294.08842 170.0
[M+NH4]+ 313.12952 178.9
[M+K]+ 334.05886 174.0
[M+H-H2O]+ 278.09296 153.3
[M+HCOO]- 340.09390 178.7
[M+CH3COO]- 354.10955 177.1
[M+Na-2H]- 316.07037 173.0
[M]+ 295.09515 180.4
[M]- 295.09625 180.4
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.