CID 474854

Chembl33475

Structural Information

Molecular Formula
C15H11NO2S2
SMILES
C1CSC2N1C(=O)C3=CC4=CC=CC=C4C=C3SC2=O
InChI
InChI=1S/C15H11NO2S2/c17-13-11-7-9-3-1-2-4-10(9)8-12(11)20-15(18)14-16(13)5-6-19-14/h1-4,7-8,14H,5-6H2
InChIKey
KDSWEGBWFQAECO-UHFFFAOYSA-N
Compound name
6,9-dithia-3-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

301.02313 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.03041 167.7
[M+Na]+ 324.01235 176.0
[M-H]- 300.01585 173.3
[M+NH4]+ 319.05695 186.1
[M+K]+ 339.98629 174.0
[M+H-H2O]+ 284.02039 164.0
[M+HCOO]- 346.02133 175.4
[M+CH3COO]- 360.03698 178.1
[M+Na-2H]- 321.99780 168.9
[M]+ 301.02258 166.8
[M]- 301.02368 166.8
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

patents stripe