CID 108779

Einecs 259-859-7

Structural Information

Molecular Formula
C21H16N2O5
SMILES
COC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)N)O
InChI
InChI=1S/C21H16N2O5/c1-28-11-4-2-10(3-5-11)23-13-7-9-15(25)19-17(13)20(26)16-12(22)6-8-14(24)18(16)21(19)27/h2-9,23-25H,22H2,1H3
InChIKey
FVDCIMLUEXXHPJ-UHFFFAOYSA-N
Compound name
1-amino-4,5-dihydroxy-8-(4-methoxyanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

376.10593 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11321 185.6
[M+Na]+ 399.09515 194.9
[M-H]- 375.09865 192.1
[M+NH4]+ 394.13975 197.7
[M+K]+ 415.06909 189.8
[M+H-H2O]+ 359.10319 176.9
[M+HCOO]- 421.10413 204.6
[M+CH3COO]- 435.11978 224.1
[M+Na-2H]- 397.08060 189.1
[M]+ 376.10538 186.2
[M]- 376.10648 186.2
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