CID 5274766

Chembl183454

Structural Information

Molecular Formula
C15H10N2O5SSe
SMILES
CC1=NC2=C([Se]1)C(=O)C(=C(C2=O)OC)SC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O5SSe/c1-7-16-10-11(18)13(22-2)14(12(19)15(10)24-7)23-9-5-3-8(4-6-9)17(20)21/h3-6H,1-2H3
InChIKey
MMYHVIZCQHNHOL-UHFFFAOYSA-N
Compound name
5-methoxy-2-methyl-6-(4-nitrophenyl)sulfanyl-1,3-benzoselenazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.94757 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.95485 188.4
[M+Na]+ 432.93679 196.9
[M-H]- 408.94029 195.3
[M+NH4]+ 427.98139 202.4
[M+K]+ 448.91073 188.1
[M+H-H2O]+ 392.94483 184.9
[M+HCOO]- 454.94577 205.7
[M+CH3COO]- 468.96142 207.4
[M+Na-2H]- 430.92224 189.6
[M]+ 409.94702 192.2
[M]- 409.94812 192.2
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.