CID 85468

16517-83-2

Structural Information

Molecular Formula
C21H15NO7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C21H15NO7S/c1-28-11-6-8-12(9-7-11)30(26,27)29-16-10-15(23)17-18(19(16)22)21(25)14-5-3-2-4-13(14)20(17)24/h2-10,23H,22H2,1H3
InChIKey
FAYSAYVCKNLINZ-UHFFFAOYSA-N
Compound name
(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl) 4-methoxybenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.05692 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.064196 194.3
[M+Na]+ 448.046138 203.5
[M-H]- 424.049644 201.4
[M+NH4]+ 443.090743 205.2
[M+K]+ 464.020078 199.3
[M+H-H2O]+ 408.054180 186.0
[M+HCOO]- 470.055121 207.9
[M+CH3COO]- 484.070771 226.7
[M+Na-2H]- 446.031586 198.9
[M]+ 425.05637142 200.1
[M]- 425.05746858 200.1
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.