CID 76645

Einecs 221-654-5

Structural Information

Molecular Formula
C20H15N3O6S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)N
InChI
InChI=1S/C20H15N3O6S/c21-11-4-6-13(24)17-15(11)19(26)18-14(25)7-5-12(16(18)20(17)27)23-9-2-1-3-10(8-9)30(22,28)29/h1-8,23-25H,21H2,(H2,22,28,29)
InChIKey
DMYARGFVXSUNTD-UHFFFAOYSA-N
Compound name
3-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

425.06815 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07543 192.7
[M+Na]+ 448.05737 201.1
[M-H]- 424.06087 198.0
[M+NH4]+ 443.10197 202.2
[M+K]+ 464.03131 195.7
[M+H-H2O]+ 408.06541 184.9
[M+HCOO]- 470.06635 206.1
[M+CH3COO]- 484.08200 231.9
[M+Na-2H]- 446.04282 197.4
[M]+ 425.06760 193.4
[M]- 425.06870 193.4
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.