CID 96046

5-nitro-2,1,3-benzoselenadiazole

Structural Information

Molecular Formula
C6H3N3O2Se
SMILES
C1=CC2=N[Se]N=C2C=C1[N+](=O)[O-]
InChI
InChI=1S/C6H3N3O2Se/c10-9(11)4-1-2-5-6(3-4)8-12-7-5/h1-3H
InChIKey
SDIIVHVIQKJSNC-UHFFFAOYSA-N
Compound name
5-nitro-2,1,3-benzoselenadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

228.93906 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.94634 139.2
[M+Na]+ 251.92828 148.7
[M-H]- 227.93178 141.7
[M+NH4]+ 246.97288 158.7
[M+K]+ 267.90222 142.3
[M+H-H2O]+ 211.93632 136.1
[M+HCOO]- 273.93726 164.4
[M+CH3COO]- 287.95291 172.7
[M+Na-2H]- 249.91373 149.6
[M]+ 228.93851 139.4
[M]- 228.93961 139.4
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