CID 67013

68109-92-2

Structural Information

Molecular Formula
C14H8BrNO8S2
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)O)Br
InChI
InChI=1S/C14H8BrNO8S2/c15-6-4-8(26(22,23)24)12(16)11-10(6)14(18)9-5(13(11)17)2-1-3-7(9)25(19,20)21/h1-4H,16H2,(H,19,20,21)(H,22,23,24)
InChIKey
OEBFYWPAABOJCP-UHFFFAOYSA-N
Compound name
5-amino-8-bromo-9,10-dioxoanthracene-1,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

460.88748 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.89476 166.3
[M+Na]+ 483.87670 167.1
[M+NH4]+ 478.92130 167.5
[M+K]+ 499.85064 168.8
[M-H]- 459.88020 163.6
[M+Na-2H]- 481.86215 166.5
[M]+ 460.88693 165.1
[M]- 460.88803 165.1
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.