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]+ 426.06420 194.3
[M+Na]+ 448.04614 203.5
[M-H]- 424.04964 201.4
[M+NH4]+ 443.09074 205.2
[M+K]+ 464.02008 199.3
[M+H-H2O]+ 408.05418 186.0
[M+HCOO]- 470.05512 207.9
[M+CH3COO]- 484.07077 226.7
[M+Na-2H]- 446.03159 198.9
[M]+ 425.05637 200.1
[M]- 425.05747 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.