CID 46911402

Chembl2035462

Structural Information

Molecular Formula
C18H16N2O2Se2
SMILES
C1=CC=C2C(=C1)C(=O)N([Se]2)CCCCN3C(=O)C4=CC=CC=C4[Se]3
InChI
InChI=1S/C18H16N2O2Se2/c21-17-13-7-1-3-9-15(13)23-19(17)11-5-6-12-20-18(22)14-8-2-4-10-16(14)24-20/h1-4,7-10H,5-6,11-12H2
InChIKey
CVIORDGEMWGHPD-UHFFFAOYSA-N
Compound name
2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

451.95422 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.96150 198.5
[M+Na]+ 474.94344 209.7
[M-H]- 450.94694 205.0
[M+NH4]+ 469.98804 214.8
[M+K]+ 490.91738 202.3
[M+H-H2O]+ 434.95148 188.6
[M+HCOO]- 496.95242 221.2
[M+CH3COO]- 510.96807 209.4
[M+Na-2H]- 472.92889 199.5
[M]+ 451.95367 205.3
[M]- 451.95477 205.3
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

patents stripe