CID 91377

25282-76-2

Structural Information

Molecular Formula
C21H15BrN2O4
SMILES
C1=CC=C(C=C1)CNC2=C3C(=C(C=C2)O)C(=O)C4=C(C3=O)C(=CC(=C4N)Br)O
InChI
InChI=1S/C21H15BrN2O4/c22-11-8-14(26)17-18(19(11)23)21(28)16-13(25)7-6-12(15(16)20(17)27)24-9-10-4-2-1-3-5-10/h1-8,24-26H,9,23H2
InChIKey
XXFUGAVMGSHTIM-UHFFFAOYSA-N
Compound name
1-amino-5-(benzylamino)-2-bromo-4,8-dihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.0215 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.02878 193.2
[M+Na]+ 461.01072 197.8
[M+NH4]+ 456.05532 196.6
[M+K]+ 476.98466 196.4
[M-H]- 437.01422 196.4
[M+Na-2H]- 458.99617 195.0
[M]+ 438.02095 193.5
[M]- 438.02205 193.5
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

No patent data available for this compound.