CID 412447

1,5-dihydroxy-9,10-dioxo-9,10-dihydro-2,6-anthracenedisulfonic acid

Structural Information

Molecular Formula
C14H8O10S2
SMILES
C1=CC(=C(C2=C1C(=O)C3=C(C2=O)C=CC(=C3O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C14H8O10S2/c15-11-5-1-3-7(25(19,20)21)13(17)9(5)12(16)6-2-4-8(26(22,23)24)14(18)10(6)11/h1-4,17-18H,(H,19,20,21)(H,22,23,24)
InChIKey
AWVNGKBCZDBCJB-UHFFFAOYSA-N
Compound name
1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

399.9559 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.96318 177.8
[M+Na]+ 422.94512 186.2
[M-H]- 398.94862 177.4
[M+NH4]+ 417.98972 187.9
[M+K]+ 438.91906 181.9
[M+H-H2O]+ 382.95316 173.2
[M+HCOO]- 444.95410 181.4
[M+CH3COO]- 458.96975 209.8
[M+Na-2H]- 420.93057 185.2
[M]+ 399.95535 183.6
[M]- 399.95645 183.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe