CID 5279636

Chembl365610

Structural Information

Molecular Formula
C12H8O4S2
SMILES
C1CSC2=C(C3=C(C(=O)C=CC3=O)C(=C2S1)O)O
InChI
InChI=1S/C12H8O4S2/c13-5-1-2-6(14)8-7(5)9(15)11-12(10(8)16)18-4-3-17-11/h1-2,15-16H,3-4H2
InChIKey
PBZWRKMDRMKPBL-UHFFFAOYSA-N
Compound name
5,10-dihydroxy-2,3-dihydrobenzo[g][1,4]benzodithiine-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.9864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.99368 151.3
[M+Na]+ 302.97562 160.2
[M-H]- 278.97912 153.5
[M+NH4]+ 298.02022 168.8
[M+K]+ 318.94956 154.4
[M+H-H2O]+ 262.98366 146.8
[M+HCOO]- 324.98460 157.7
[M+CH3COO]- 339.00025 162.1
[M+Na-2H]- 300.96107 154.6
[M]+ 279.98585 152.1
[M]- 279.98695 152.1
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

No patent data available for this compound.