CID 5274765

Chembl183407

Structural Information

Molecular Formula
C15H9F2NO3SSe
SMILES
CC1=NC2=C([Se]1)C(=O)C(=C(C2=O)OC)SC3=CC(=C(C=C3)F)F
InChI
InChI=1S/C15H9F2NO3SSe/c1-6-18-10-11(19)13(21-2)14(12(20)15(10)23-6)22-7-3-4-8(16)9(17)5-7/h3-5H,1-2H3
InChIKey
HOJPLNAPEMQQGQ-UHFFFAOYSA-N
Compound name
6-(3,4-difluorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzoselenazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.94363 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.95091 183.2
[M+Na]+ 423.93285 195.5
[M-H]- 399.93635 188.0
[M+NH4]+ 418.97745 199.3
[M+K]+ 439.90679 189.4
[M+H-H2O]+ 383.94089 174.3
[M+HCOO]- 445.94183 197.8
[M+CH3COO]- 459.95748 212.6
[M+Na-2H]- 421.91830 180.0
[M]+ 400.94308 187.7
[M]- 400.94418 187.7
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.