CID 286362

6,7-dinitro-benzo[de]isochromene-1,3-dione

Structural Information

Molecular Formula
C12H4N2O7
SMILES
C1=CC(=C2C(=CC=C3C2=C1C(=O)OC3=O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H4N2O7/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(16)21-11/h1-4H
InChIKey
FQRCSJLFCQWWBV-UHFFFAOYSA-N
Compound name
8,10-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

288.00186 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.00914 156.2
[M+Na]+ 310.99108 163.0
[M-H]- 286.99458 161.9
[M+NH4]+ 306.03568 170.1
[M+K]+ 326.96502 154.0
[M+H-H2O]+ 270.99912 157.8
[M+HCOO]- 333.00006 177.2
[M+CH3COO]- 347.01571 192.1
[M+Na-2H]- 308.97653 168.0
[M]+ 288.00131 156.2
[M]- 288.00241 156.2
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