CID 5274763

Chembl180148

Structural Information

Molecular Formula
C16H13NO3SSe
SMILES
CC1=CC=C(C=C1)SC2=C(C(=O)C3=C(C2=O)[Se]C(=N3)C)OC
InChI
InChI=1S/C16H13NO3SSe/c1-8-4-6-10(7-5-8)21-15-13(19)16-11(17-9(2)22-16)12(18)14(15)20-3/h4-7H,1-3H3
InChIKey
AOPYTBCUVGXIJH-UHFFFAOYSA-N
Compound name
5-methoxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzoselenazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.97815 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.98543 182.4
[M+Na]+ 401.96737 193.5
[M-H]- 377.97087 189.6
[M+NH4]+ 397.01197 199.4
[M+K]+ 417.94131 188.1
[M+H-H2O]+ 361.97541 175.1
[M+HCOO]- 423.97635 198.9
[M+CH3COO]- 437.99200 209.0
[M+Na-2H]- 399.95282 180.5
[M]+ 378.97760 188.9
[M]- 378.97870 188.9
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.