CID 417197

Nsc87636

Structural Information

Molecular Formula
C20H12O11S2
SMILES
C1=CC=C(C=C1)OC2=C(C(=C3C(=C2)C(=O)C4=C(C=CC(=C4C3=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H12O11S2/c21-11-6-7-12(22)16-15(11)17(23)10-8-13(31-9-4-2-1-3-5-9)19(32(25,26)27)20(33(28,29)30)14(10)18(16)24/h1-8,21-22H,(H,25,26,27)(H,28,29,30)
InChIKey
LKLFWGBYSBTYOF-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-9,10-dioxo-3-phenoxyanthracene-1,2-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.98212 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.98940 201.6
[M+Na]+ 514.97134 208.6
[M-H]- 490.97484 204.0
[M+NH4]+ 510.01594 207.4
[M+K]+ 530.94528 205.0
[M+H-H2O]+ 474.97938 195.0
[M+HCOO]- 536.98032 204.9
[M+CH3COO]- 550.99597 227.8
[M+Na-2H]- 512.95679 209.3
[M]+ 491.98157 208.6
[M]- 491.98267 208.6
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.