CID 4634231

1,8-di-hydroxy-4-nitro-anthraquinone

Structural Information

Molecular Formula
C14H7NO6
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)[N+](=O)[O-])O
InChI
InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H
InChIKey
RIYCICFDXLNQPV-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-1-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

45
Patents

285.02734 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.03462 154.6
[M+Na]+ 308.01656 164.0
[M-H]- 284.02006 158.5
[M+NH4]+ 303.06116 170.5
[M+K]+ 323.99050 156.0
[M+H-H2O]+ 268.02460 152.9
[M+HCOO]- 330.02554 174.4
[M+CH3COO]- 344.04119 192.4
[M+Na-2H]- 306.00201 162.6
[M]+ 285.02679 154.3
[M]- 285.02789 154.3
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