CID 6705

1,5-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/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)8-4-2-6-10(12(8)13)16(21)22/h1-6H
InChIKey
XVMVHWDCRFNPQR-UHFFFAOYSA-N
Compound name
1,5-dinitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

330
Patents

298.02258 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.02986 160.5
[M+Na]+ 321.01180 167.5
[M-H]- 297.01530 166.1
[M+NH4]+ 316.05640 175.0
[M+K]+ 336.98574 156.3
[M+H-H2O]+ 281.01984 161.9
[M+HCOO]- 343.02078 182.8
[M+CH3COO]- 357.03643 193.9
[M+Na-2H]- 318.99725 170.5
[M]+ 298.02203 158.6
[M]- 298.02313 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