CID 10734323

Chembl135950

Structural Information

Molecular Formula
C15H10O4S2
SMILES
C1=CSC=C1C2=CC(=C(C(=O)C(=C2O)O)O)C3=CSC=C3
InChI
InChI=1S/C15H10O4S2/c16-12-10(8-1-3-20-6-8)5-11(9-2-4-21-7-9)13(17)15(19)14(12)18/h1-7H,(H3,16,17,18,19)
InChIKey
BMQOWUDYXLRYMT-UHFFFAOYSA-N
Compound name
2,3,7-trihydroxy-4,6-di(thiophen-3-yl)cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

42
Patents

318.00204 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.00932 176.2
[M+Na]+ 340.99126 184.7
[M-H]- 316.99476 185.0
[M+NH4]+ 336.03586 192.0
[M+K]+ 356.96520 183.5
[M+H-H2O]+ 300.99930 172.2
[M+HCOO]- 363.00024 189.7
[M+CH3COO]- 377.01589 187.1
[M+Na-2H]- 338.97671 171.9
[M]+ 318.00149 177.4
[M]- 318.00259 177.4
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