CID 505777

Chembl365701

Structural Information

Molecular Formula
C14H6N4O4
SMILES
C1=CC2=C(N=C1)N=C3C(=O)C4=C(N3C2=O)C=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C14H6N4O4/c19-11-9-6-7(18(21)22)3-4-10(9)17-13(11)16-12-8(14(17)20)2-1-5-15-12/h1-6H
InChIKey
JFKIDZDKVRLLAB-UHFFFAOYSA-N
Compound name
14-nitro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

294.0389 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.04618 160.6
[M+Na]+ 317.02812 171.8
[M-H]- 293.03162 164.5
[M+NH4]+ 312.07272 175.7
[M+K]+ 333.00206 162.7
[M+H-H2O]+ 277.03616 156.1
[M+HCOO]- 339.03710 180.8
[M+CH3COO]- 353.05275 197.6
[M+Na-2H]- 315.01357 171.0
[M]+ 294.03835 162.4
[M]- 294.03945 162.4
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

patents stripe