CID 748783

3-amino-8-nitro-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

Structural Information

Molecular Formula
C12H7N3O4
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)N)[N+](=O)[O-]
InChI
InChI=1S/C12H7N3O4/c13-14-11(16)7-3-1-2-6-9(15(18)19)5-4-8(10(6)7)12(14)17/h1-5H,13H2
InChIKey
KCHRHUZMJQITPX-UHFFFAOYSA-N
Compound name
2-amino-6-nitrobenzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.04367 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.05095 150.1
[M+Na]+ 280.03289 158.8
[M-H]- 256.03639 153.7
[M+NH4]+ 275.07749 166.7
[M+K]+ 296.00683 151.2
[M+H-H2O]+ 240.04093 147.3
[M+HCOO]- 302.04187 171.1
[M+CH3COO]- 316.05752 194.0
[M+Na-2H]- 278.01834 159.3
[M]+ 257.04312 148.6
[M]- 257.04422 148.6
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.