CID 5274754

Chembl3706798

Structural Information

Molecular Formula
C14H9IN2O2Se
SMILES
CC1=NC2=C([Se]1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)I
InChI
InChI=1S/C14H9IN2O2Se/c1-7-16-12-13(19)10(6-11(18)14(12)20-7)17-9-4-2-8(15)3-5-9/h2-6,17H,1H3
InChIKey
GJHZDOZBRFLROS-UHFFFAOYSA-N
Compound name
5-(4-iodoanilino)-2-methyl-1,3-benzoselenazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.8874 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.89468 175.6
[M+Na]+ 466.87662 178.1
[M-H]- 442.88012 174.9
[M+NH4]+ 461.92122 187.9
[M+K]+ 482.85056 178.8
[M+H-H2O]+ 426.88466 163.8
[M+HCOO]- 488.88560 193.1
[M+CH3COO]- 502.90125 211.1
[M+Na-2H]- 464.86207 166.5
[M]+ 443.88685 173.6
[M]- 443.88795 173.6
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.