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

2
Patents

406.0801 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08738 188.4
[M+Na]+ 429.06932 195.3
[M-H]- 405.07282 194.9
[M+NH4]+ 424.11392 198.1
[M+K]+ 445.04326 187.2
[M+H-H2O]+ 389.07736 183.4
[M+HCOO]- 451.07830 207.5
[M+CH3COO]- 465.09395 220.0
[M+Na-2H]- 427.05477 194.6
[M]+ 406.07955 188.9
[M]- 406.08065 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