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 170.6
[M+Na]+ 483.87670 182.2
[M-H]- 459.88020 174.7
[M+NH4]+ 478.92130 183.3
[M+K]+ 499.85064 169.5
[M+H-H2O]+ 443.88474 170.9
[M+HCOO]- 505.88568 175.6
[M+CH3COO]- 519.90133 221.1
[M+Na-2H]- 481.86215 179.5
[M]+ 460.88693 192.8
[M]- 460.88803 192.8
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