CID 117969

27312-18-1

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1026
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

No literature data available for this compound.

Patent stripe

patents stripe