CID 5484683

Einecs 258-013-4

Structural Information

Molecular Formula
C21H15N3O6
SMILES
COC1=CC=C(C=C1)NC2=C3C(=C(C=C2)N)C(=O)C4=C(C=CC(=C4C3=O)O)[N+](=O)[O-]
InChI
InChI=1S/C21H15N3O6/c1-30-11-4-2-10(3-5-11)23-13-7-6-12(22)16-17(13)21(27)19-15(25)9-8-14(24(28)29)18(19)20(16)26/h2-9,23,25H,22H2,1H3
InChIKey
ZMADRZYRRIKVJV-UHFFFAOYSA-N
Compound name
1-amino-5-hydroxy-4-(4-methoxyanilino)-8-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

405.0961 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10338 189.1
[M+Na]+ 428.08532 195.9
[M-H]- 404.08882 196.4
[M+NH4]+ 423.12992 199.1
[M+K]+ 444.05926 187.6
[M+H-H2O]+ 388.09336 183.9
[M+HCOO]- 450.09430 209.9
[M+CH3COO]- 464.10995 224.6
[M+Na-2H]- 426.07077 195.2
[M]+ 405.09555 188.5
[M]- 405.09665 188.5
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