CID 3090916

9,10-anthracenedione, 1,5-dihydroxy-4,8-dinitro-

Structural Information

Molecular Formula
C14H6N2O8
SMILES
C1=CC(=C2C(=C1[N+](=O)[O-])C(=O)C3=C(C=CC(=C3C2=O)[N+](=O)[O-])O)O
InChI
InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)10-6(16(23)24)2-4-8(18)12(10)13(9)19/h1-4,17-18H
InChIKey
CUIHODIOWPLCMG-UHFFFAOYSA-N
Compound name
1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

116
Patents

330.01242 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.01970 164.2
[M+Na]+ 353.00164 171.2
[M-H]- 329.00514 167.8
[M+NH4]+ 348.04624 176.3
[M+K]+ 368.97558 160.1
[M+H-H2O]+ 313.00968 166.1
[M+HCOO]- 375.01062 183.7
[M+CH3COO]- 389.02627 195.7
[M+Na-2H]- 350.98709 173.4
[M]+ 330.01187 162.3
[M]- 330.01297 162.3
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