CID 69057

2,7-dinitroanthraquinone

Structural Information

Molecular Formula
C14H6N2O6
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=C(C2=O)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6H
InChIKey
XFLONXIGNOXKCG-UHFFFAOYSA-N
Compound name
2,7-dinitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

130
Patents

298.02258 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.029856 160.5
[M+Na]+ 321.011798 167.5
[M-H]- 297.015304 166.1
[M+NH4]+ 316.056403 175.0
[M+K]+ 336.985738 156.3
[M+H-H2O]+ 281.019840 161.9
[M+HCOO]- 343.020781 182.8
[M+CH3COO]- 357.036431 193.9
[M+Na-2H]- 318.997246 170.5
[M]+ 298.02203142 158.6
[M]- 298.02312858 158.6
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