CID 5279655

Chembl187310

Structural Information

Molecular Formula
C14H8O4S2
SMILES
C1C(=O)OC2=C(S1)C3=C(C4=CC=CC=C42)OC(=O)CS3
InChI
InChI=1S/C14H8O4S2/c15-9-5-19-13-11(17-9)7-3-1-2-4-8(7)12-14(13)20-6-10(16)18-12/h1-4H,5-6H2
InChIKey
QJEUUTZXDKIZOC-UHFFFAOYSA-N
Compound name
3,12-dioxa-6,9-dithiatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),14,16-pentaene-4,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.9864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.99368 154.8
[M+Na]+ 326.97562 164.2
[M-H]- 302.97912 161.6
[M+NH4]+ 322.02022 171.0
[M+K]+ 342.94956 161.9
[M+H-H2O]+ 286.98366 149.5
[M+HCOO]- 348.98460 161.3
[M+CH3COO]- 363.00025 166.5
[M+Na-2H]- 324.96107 162.1
[M]+ 303.98585 157.8
[M]- 303.98695 157.8
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.