CID 16077515

Chembl232020

Structural Information

Molecular Formula
C20H13NO2S2
SMILES
C1=CC=C(C=C1)SC2=C(C(=O)C3=C(C2=O)C=CN3)SC4=CC=CC=C4
InChI
InChI=1S/C20H13NO2S2/c22-17-15-11-12-21-16(15)18(23)20(25-14-9-5-2-6-10-14)19(17)24-13-7-3-1-4-8-13/h1-12,21H
InChIKey
JLTQDLWJDBGUNM-UHFFFAOYSA-N
Compound name
5,6-bis(phenylsulfanyl)-1H-indole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.03876 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.04604 181.6
[M+Na]+ 386.02798 192.0
[M-H]- 362.03148 189.9
[M+NH4]+ 381.07258 196.0
[M+K]+ 402.00192 183.3
[M+H-H2O]+ 346.03602 174.8
[M+HCOO]- 408.03696 192.8
[M+CH3COO]- 422.05261 192.1
[M+Na-2H]- 384.01343 181.4
[M]+ 363.03821 183.9
[M]- 363.03931 183.9
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.