CID 16077523

Chembl234715

Structural Information

Molecular Formula
C20H13NO4S2
SMILES
C1=CC(=CC=C1O)SC2=C(C(=O)C3=C(C2=O)C=CN3)SC4=CC=C(C=C4)O
InChI
InChI=1S/C20H13NO4S2/c22-11-1-5-13(6-2-11)26-19-17(24)15-9-10-21-16(15)18(25)20(19)27-14-7-3-12(23)4-8-14/h1-10,21-23H
InChIKey
RWKWIVIEZRKQCI-UHFFFAOYSA-N
Compound name
5,6-bis[(4-hydroxyphenyl)sulfanyl]-1H-indole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.0286 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.03588 187.1
[M+Na]+ 418.01782 197.0
[M-H]- 394.02132 193.1
[M+NH4]+ 413.06242 198.9
[M+K]+ 433.99176 188.2
[M+H-H2O]+ 378.02586 181.1
[M+HCOO]- 440.02680 195.4
[M+CH3COO]- 454.04245 196.3
[M+Na-2H]- 416.00327 186.0
[M]+ 395.02805 189.5
[M]- 395.02915 189.5
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.