CID 3067576

Benzonitrile, 4-(3-oxo-1,2-benzisoselenazol-2(3h)-yl)-

Structural Information

Molecular Formula
C14H8N2OSe
SMILES
C1=CC=C2C(=C1)C(=O)N([Se]2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C14H8N2OSe/c15-9-10-5-7-11(8-6-10)16-14(17)12-3-1-2-4-13(12)18-16/h1-8H
InChIKey
GQYKHKFCKDBFLA-UHFFFAOYSA-N
Compound name
4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

299.9802 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.98748 167.2
[M+Na]+ 322.96942 180.5
[M-H]- 298.97292 172.1
[M+NH4]+ 318.01402 183.8
[M+K]+ 338.94336 172.0
[M+H-H2O]+ 282.97746 152.2
[M+HCOO]- 344.97840 187.4
[M+CH3COO]- 358.99405 178.4
[M+Na-2H]- 320.95487 171.3
[M]+ 299.97965 164.1
[M]- 299.98075 164.1
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