CID 5274760

Chembl366933

Structural Information

Molecular Formula
C15H11NO3SSe
SMILES
CC1=NC2=C([Se]1)C(=O)C(=C(C2=O)OC)SC3=CC=CC=C3
InChI
InChI=1S/C15H11NO3SSe/c1-8-16-10-11(17)13(19-2)14(12(18)15(10)21-8)20-9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey
WBFBUXCEQWGIOA-UHFFFAOYSA-N
Compound name
5-methoxy-2-methyl-6-phenylsulfanyl-1,3-benzoselenazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.9625 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.96978 178.2
[M+Na]+ 387.95172 189.0
[M-H]- 363.95522 185.2
[M+NH4]+ 382.99632 195.5
[M+K]+ 403.92566 183.8
[M+H-H2O]+ 347.95976 170.9
[M+HCOO]- 409.96070 195.2
[M+CH3COO]- 423.97635 204.8
[M+Na-2H]- 385.93717 177.4
[M]+ 364.96195 184.0
[M]- 364.96305 184.0
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.