CID 5274764

Chembl180701

Structural Information

Molecular Formula
C16H13NO4SSe
SMILES
CC1=NC2=C([Se]1)C(=O)C(=C(C2=O)OC)SC3=CC=C(C=C3)OC
InChI
InChI=1S/C16H13NO4SSe/c1-8-17-11-12(18)14(21-3)15(13(19)16(11)23-8)22-10-6-4-9(20-2)5-7-10/h4-7H,1-3H3
InChIKey
ANXUJXAZMDXBRN-UHFFFAOYSA-N
Compound name
5-methoxy-6-(4-methoxyphenyl)sulfanyl-2-methyl-1,3-benzoselenazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.97305 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.98033 185.6
[M+Na]+ 417.96227 196.3
[M-H]- 393.96577 192.7
[M+NH4]+ 413.00687 201.8
[M+K]+ 433.93621 191.7
[M+H-H2O]+ 377.97031 178.1
[M+HCOO]- 439.97125 202.3
[M+CH3COO]- 453.98690 211.2
[M+Na-2H]- 415.94772 183.9
[M]+ 394.97250 193.5
[M]- 394.97360 193.5
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.