CID 3378440

81-55-0

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

9
References

133
Patents

330.01242 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.01970 168.9
[M+Na]+ 353.00164 182.8
[M+NH4]+ 348.04624 174.5
[M+K]+ 368.97558 183.4
[M-H]- 329.00514 172.0
[M+Na-2H]- 350.98709 171.0
[M]+ 330.01187 171.3
[M]- 330.01297 171.3
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