CID 5484533

9,10-anthracenedione, 1-amino-4,5-dinitro-

Structural Information

Molecular Formula
C14H7N3O6
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C=CC(=C3C2=O)N)[N+](=O)[O-]
InChI
InChI=1S/C14H7N3O6/c15-7-4-5-9(17(22)23)12-11(7)13(18)6-2-1-3-8(16(20)21)10(6)14(12)19/h1-5H,15H2
InChIKey
CRZSPFNSBLLXFJ-UHFFFAOYSA-N
Compound name
1-amino-4,5-dinitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.03348 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04076 162.6
[M+Na]+ 336.02270 169.4
[M-H]- 312.02620 167.8
[M+NH4]+ 331.06730 176.1
[M+K]+ 351.99664 158.0
[M+H-H2O]+ 296.03074 163.9
[M+HCOO]- 358.03168 185.1
[M+CH3COO]- 372.04733 199.1
[M+Na-2H]- 334.00815 171.9
[M]+ 313.03293 159.5
[M]- 313.03403 159.5
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.