CID 5485913

63133-83-5

Structural Information

Molecular Formula
C21H14N2O7
SMILES
COC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)[N+](=O)[O-])O
InChI
InChI=1S/C21H14N2O7/c1-30-11-4-2-10(3-5-11)22-12-6-8-14(24)18-16(12)20(26)17-13(23(28)29)7-9-15(25)19(17)21(18)27/h2-9,22,24-25H,1H3
InChIKey
YOUUGQXQJAKPTL-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-4-(4-methoxyanilino)-5-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

406.0801 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.087376 188.4
[M+Na]+ 429.069318 195.3
[M-H]- 405.072824 194.9
[M+NH4]+ 424.113923 198.1
[M+K]+ 445.043258 187.2
[M+H-H2O]+ 389.077360 183.4
[M+HCOO]- 451.078301 207.5
[M+CH3COO]- 465.093951 220.0
[M+Na-2H]- 427.054766 194.6
[M]+ 406.07955142 188.9
[M]- 406.08064858 188.9
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

patents stripe