CID 3019358

83804-03-9

Structural Information

Molecular Formula
C20H13NO7S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)O)NC4=CC=CC=C4S(=O)(=O)O)O
InChI
InChI=1S/C20H13NO7S/c22-14-9-13(21-12-7-3-4-8-15(12)29(26,27)28)20(25)17-16(14)18(23)10-5-1-2-6-11(10)19(17)24/h1-9,21-22,25H,(H,26,27,28)
InChIKey
WEFQTBBVPISSDD-UHFFFAOYSA-N
Compound name
2-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.04126 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.04854 188.2
[M+Na]+ 434.03048 197.0
[M-H]- 410.03398 193.3
[M+NH4]+ 429.07508 198.6
[M+K]+ 450.00442 191.8
[M+H-H2O]+ 394.03852 180.9
[M+HCOO]- 456.03946 199.9
[M+CH3COO]- 470.05511 220.4
[M+Na-2H]- 432.01593 193.8
[M]+ 411.04071 191.4
[M]- 411.04181 191.4
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

No patent data available for this compound.