CID 135484748

4-(3-nitrophenyl)[?]-2,6,6-trione

Structural Information

Molecular Formula
C15H8N6O5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=C3C(=NC4=C2C(=O)NC=N4)NC(=O)NC3=O
InChI
InChI=1S/C15H8N6O5/c22-13-9-8(6-2-1-3-7(4-6)21(25)26)10-12(18-11(9)16-5-17-13)19-15(24)20-14(10)23/h1-5H,(H3,16,17,18,19,20,22,23,24)
InChIKey
UACCIWIWLLJHIG-UHFFFAOYSA-N
Compound name
9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.0556 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06288 176.2
[M+Na]+ 375.04482 187.2
[M-H]- 351.04832 176.5
[M+NH4]+ 370.08942 181.1
[M+K]+ 391.01876 174.5
[M+H-H2O]+ 335.05286 169.6
[M+HCOO]- 397.05380 191.0
[M+CH3COO]- 411.06945 201.0
[M+Na-2H]- 373.03027 188.2
[M]+ 352.05505 174.1
[M]- 352.05615 174.1
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.