CID 91377

Einecs 246-789-7

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 194.3
[M+Na]+ 461.01072 204.9
[M-H]- 437.01422 202.3
[M+NH4]+ 456.05532 207.4
[M+K]+ 476.98466 191.6
[M+H-H2O]+ 421.01876 191.0
[M+HCOO]- 483.01970 210.3
[M+CH3COO]- 497.03535 204.8
[M+Na-2H]- 458.99617 197.6
[M]+ 438.02095 211.3
[M]- 438.02205 211.3
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.