CID 161677

30787-41-8

Structural Information

Molecular Formula
C14H8Br2N2O4
SMILES
C1=C(C2=C(C(=C1Br)N)C(=O)C3=C(C2=O)C(=C(C=C3O)Br)N)O
InChI
InChI=1S/C14H8Br2N2O4/c15-3-1-5(19)7-9(11(3)17)14(22)8-6(20)2-4(16)12(18)10(8)13(7)21/h1-2,19-20H,17-18H2
InChIKey
GKAYGVLBCJAHOE-UHFFFAOYSA-N
Compound name
1,5-diamino-2,6-dibromo-4,8-dihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

425.88507 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.89235 168.0
[M+Na]+ 448.87429 178.5
[M-H]- 424.87779 173.3
[M+NH4]+ 443.91889 182.4
[M+K]+ 464.84823 162.1
[M+H-H2O]+ 408.88233 173.2
[M+HCOO]- 470.88327 179.3
[M+CH3COO]- 484.89892 225.5
[M+Na-2H]- 446.85974 170.6
[M]+ 425.88452 199.4
[M]- 425.88562 199.4
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