CID 33774

Disperse blue 56

Structural Information

Molecular Formula
C14H9BrN2O4
SMILES
C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=C(C=C3O)Br)N)O
InChI
InChI=1S/C14H9BrN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2
InChIKey
HZUBBVGKQQJUME-UHFFFAOYSA-N
Compound name
1,5-diamino-2-bromo-4,8-dihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

264
Patents

347.97458 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.98186 168.1
[M+Na]+ 370.96380 181.0
[M-H]- 346.96730 173.5
[M+NH4]+ 366.00840 185.1
[M+K]+ 386.93774 168.0
[M+H-H2O]+ 330.97184 166.6
[M+HCOO]- 392.97278 184.6
[M+CH3COO]- 406.98843 212.4
[M+Na-2H]- 368.94925 171.7
[M]+ 347.97403 184.4
[M]- 347.97513 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe