CID 3067585

1,2-benzisoselenazol-3(2h)-one, 5-nitro-2-phenyl-

Structural Information

Molecular Formula
C13H8N2O3Se
SMILES
C1=CC=C(C=C1)N2C(=O)C3=C([Se]2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O3Se/c16-13-11-8-10(15(17)18)6-7-12(11)19-14(13)9-4-2-1-3-5-9/h1-8H
InChIKey
YKQUERGIJKEBDZ-UHFFFAOYSA-N
Compound name
5-nitro-2-phenyl-1,2-benzoselenazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

319.97 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.97728 164.8
[M+Na]+ 342.95922 174.0
[M-H]- 318.96272 171.9
[M+NH4]+ 338.00382 181.7
[M+K]+ 358.93316 165.4
[M+H-H2O]+ 302.96726 160.8
[M+HCOO]- 364.96820 190.4
[M+CH3COO]- 378.98385 190.4
[M+Na-2H]- 340.94467 172.2
[M]+ 319.96945 165.7
[M]- 319.97055 165.7
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

patents stripe